1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane

C83H119BBrF2N7O17 — CID 161022354

IUPAC1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane
SMILESC.CC1(C)OB(C2=CCCCC2)OC1(C)C.Cc1cc(N)c(OCC2CC2)cc1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1cc([N+](=O)[O-])c(F)cc1Br.Cc1cc([N+](=O)[O-])c(F)cc1C1=CCN(C(=O)OC(C)(C)C)CC1.Cc1cc([N+](=O)[O-])c(OCC2CC2)cc1C1=CCN(C(=O)OC(C)(C)C)CC1.OCC1CC1
InChIInChI=1S/C21H28N2O5.C21H32N2O3.C17H21FN2O4.C12H21BO2.C7H5BrFNO2.C4H8O.CH4/c1-14-11-18(23(25)26)19(27-13-15-5-6-15)12-17(14)16-7-9-22(10-8-16)20(24)28-21(2,3)4;1-14-11-18(22)19(25-13-15-5-6-15)12-17(14)16-7-9-23(10-8-16)20(24)26-21(2,3)4;1-11-9-15(20(22)23)14(18)10-13(11)12-5-7-19(8-6-12)16(21)24-17(2,3)4;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;1-4-2-7(10(11)12)6(9)3-5(4)8;5-3-4-1-2-4;/h7,11-12,15H,5-6,8-10,13H2,1-4H3;11-12,15-16H,5-10,13,22H2,1-4H3;5,9-10H,6-8H2,1-4H3;8H,5-7,9H2,1-4H3;2-3H,1H3;4-5H,1-3H2;1H4
InChIKeyTYNSAJCCNGRIFX-UHFFFAOYSA-N
MW1615.61 g/mol
LogP20.21
Rot. Bonds14

About 1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane

1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane (PubChem CID 161022354) has the molecular formula C83H119BBrF2N7O17 and a molecular weight of 1615.61 g/mol. Its IUPAC name is 1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane.

Molecular Properties

Compound Name1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane
PubChem CID161022354
Molecular FormulaC83H119BBrF2N7O17
Molecular Weight1615.61 g/mol
Exact Mass1613.79
IUPAC Name1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane
SMILESC.CC1(C)OB(C2=CCCCC2)OC1(C)C.Cc1cc(N)c(OCC2CC2)cc1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1cc([N+](=O)[O-])c(F)cc1Br.Cc1cc([N+](=O)[O-])c(F)cc1C1=CCN(C(=O)OC(C)(C)C)CC1.Cc1cc([N+](=O)[O-])c(OCC2CC2)cc1C1=CCN(C(=O)OC(C)(C)C)CC1.OCC1CC1
InChIInChI=1S/C21H28N2O5.C21H32N2O3.C17H21FN2O4.C12H21BO2.C7H5BrFNO2.C4H8O.CH4/c1-14-11-18(23(25)26)19(27-13-15-5-6-15)12-17(14)16-7-9-22(10-8-16)20(24)28-21(2,3)4;1-14-11-18(22)19(25-13-15-5-6-15)12-17(14)16-7-9-23(10-8-16)20(24)26-21(2,3)4;1-11-9-15(20(22)23)14(18)10-13(11)12-5-7-19(8-6-12)16(21)24-17(2,3)4;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;1-4-2-7(10(11)12)6(9)3-5(4)8;5-3-4-1-2-4;/h7,11-12,15H,5-6,8-10,13H2,1-4H3;11-12,15-16H,5-10,13,22H2,1-4H3;5,9-10H,6-8H2,1-4H3;8H,5-7,9H2,1-4H3;2-3H,1H3;4-5H,1-3H2;1H4
InChIKeyTYNSAJCCNGRIFX-UHFFFAOYSA-N
XLogP20.21
TPSA301.21 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001615.61
LogP ≤ 520.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane with MolForge

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Related Compounds

1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-methyl-5-(2-methylbutoxy)-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane
CID 160598984
tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline
CID 159218997
tert-butyl 4-(4-amino-5-methoxy-2-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxy-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-5-methoxy-2-methyl-4-nitrobenzene;1,5-dichloro-2-methyl-4-nitrobenzene;2-methoxy-5-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline
CID 161338251
3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161398262
4-bromo-5-methyl-2-propan-2-ylaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159221771
tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol
CID 145172703
tert-butyl 4-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 155295136
potassium;tert-butyl 4-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl-[4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]cyclohexyl]oxy-diphenylsilane;4-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,2-dimethyl-5-nitro-3H-1-benzofuran;6-fluoro-2,2-dimethyl-5-nitro-3H-1-benzofuran;methanolate
CID 159321900
4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 174992840
5-bromo-2-nitropyridine;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methane
CID 159638063
tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate
CID 58694589
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane?
The IUPAC name of 1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane (CID 161022354) is 1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane.
What is the SMILES notation for 1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane?
The canonical SMILES for 1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane is C.CC1(C)OB(C2=CCCCC2)OC1(C)C.Cc1cc(N)c(OCC2CC2)cc1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1cc([N+](=O)[O-])c(F)cc1Br.Cc1cc([N+](=O)[O-])c(F)cc1C1=CCN(C(=O)OC(C)(C)C)CC1.Cc1cc([N+](=O)[O-])c(OCC2CC2)cc1C1=CCN(C(=O)OC(C)(C)C)CC1.OCC1CC1.
What is the InChIKey of 1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane?
The InChIKey is TYNSAJCCNGRIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5.C21H32N2O3.C17H21FN2O4.C12H21BO2.C7H5BrFNO2.C4H8O.CH4/c1-14-11-18(23(25)26)19(27-13-15-5-6-15)12-17(14)16-7-9-22(10-8-16)20(24)28-21(2,3)4;1-14-11-18(22)19(25-13-15-5-6-15)12-17(14)16-7-9-23(10-8-16)20(24)26-21(2,3)4;1-11-9-15(20(22)23)14(18)10-13(11)12-5-7-19(8-6-12)16(21)24-17(2,3)4;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;1-4-2-7(10(11)12)6(9)3-5(4)8;5-3-4-1-2-4;/h7,11-12,15H,5-6,8-10,13H2,1-4H3;11-12,15-16H,5-10,13,22H2,1-4H3;5,9-10H,6-8H2,1-4H3;8H,5-7,9H2,1-4H3;2-3H,1H3;4-5H,1-3H2;1H4.
What are the key properties of 1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane?
1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane has a molecular weight of 1615.61 g/mol, XLogP of 20.21, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane is sourced from PubChem (CID 161022354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).