1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline

C97H113BrF4N11O8P — CID 162122163

IUPAC1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline
SMILESCC(C)(C)P(c1ccccc1-c1ccccc1)C(C)(C)C.CCCN(c1ccccc1)c1cccc(N)c1F.CCCN(c1ccccc1)c1cccc(N)c1F.CCCN(c1ccccc1)c1cccc([N+](=O)[O-])c1F.CCCNc1ccccc1.Cc1cc(C(=O)O)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.O=[N+]([O-])c1cccc(Br)c1F
InChIInChI=1S/C20H27P.C17H21N3O4.C15H15FN2O2.2C15H17FN2.C9H13N.C6H3BrFNO2/c1-19(2,3)21(20(4,5)6)18-15-11-10-14-17(18)16-12-8-7-9-13-16;1-11-8-14(15(21)22)20(19-11)13-7-5-6-12(9-13)10-18-16(23)24-17(2,3)4;1-2-11-17(12-7-4-3-5-8-12)13-9-6-10-14(15(13)16)18(19)20;2*1-2-11-18(12-7-4-3-5-8-12)14-10-6-9-13(17)15(14)16;1-2-8-10-9-6-4-3-5-7-9;7-4-2-1-3-5(6(4)8)9(10)11/h7-15H,1-6H3;5-9H,10H2,1-4H3,(H,18,23)(H,21,22);3-10H,2,11H2,1H3;2*3-10H,2,11,17H2,1H3;3-7,10H,2,8H2,1H3;1-3H
InChIKeyZHOBIZCOCMRDOZ-UHFFFAOYSA-N
MW1747.91 g/mol
LogP26.16
Rot. Bonds23

About 1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline

1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline (PubChem CID 162122163) has the molecular formula C97H113BrF4N11O8P and a molecular weight of 1747.91 g/mol. Its IUPAC name is 1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline.

Molecular Properties

Compound Name1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline
PubChem CID162122163
Molecular FormulaC97H113BrF4N11O8P
Molecular Weight1747.91 g/mol
Exact Mass1745.76
IUPAC Name1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline
SMILESCC(C)(C)P(c1ccccc1-c1ccccc1)C(C)(C)C.CCCN(c1ccccc1)c1cccc(N)c1F.CCCN(c1ccccc1)c1cccc(N)c1F.CCCN(c1ccccc1)c1cccc([N+](=O)[O-])c1F.CCCNc1ccccc1.Cc1cc(C(=O)O)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.O=[N+]([O-])c1cccc(Br)c1F
InChIInChI=1S/C20H27P.C17H21N3O4.C15H15FN2O2.2C15H17FN2.C9H13N.C6H3BrFNO2/c1-19(2,3)21(20(4,5)6)18-15-11-10-14-17(18)16-12-8-7-9-13-16;1-11-8-14(15(21)22)20(19-11)13-7-5-6-12(9-13)10-18-16(23)24-17(2,3)4;1-2-11-17(12-7-4-3-5-8-12)13-9-6-10-14(15(13)16)18(19)20;2*1-2-11-18(12-7-4-3-5-8-12)14-10-6-9-13(17)15(14)16;1-2-8-10-9-6-4-3-5-7-9;7-4-2-1-3-5(6(4)8)9(10)11/h7-15H,1-6H3;5-9H,10H2,1-4H3,(H,18,23)(H,21,22);3-10H,2,11H2,1H3;2*3-10H,2,11,17H2,1H3;3-7,10H,2,8H2,1H3;1-3H
InChIKeyZHOBIZCOCMRDOZ-UHFFFAOYSA-N
XLogP26.16
TPSA253.52 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001747.91
LogP ≤ 526.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline with MolForge

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Related Compounds

tert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate
CID 126681570
2-[3-(aminomethyl)phenyl]-N-(3-benzoylphenyl)-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-phenylmethanone;tert-butyl N-[[3-[5-[(3-benzoylphenyl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride
CID 162166304
tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681583
lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride
CID 158900097
tert-butyl N-[[3-[5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665554
tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 138722296
2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid
CID 134396852
5-methyl-2-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxylic acid
CID 11360434
tert-butyl N-[[3-[5-[[3-[phenyl-(propan-2-ylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 118355706
2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride
CID 160936612
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681625

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline?
The IUPAC name of 1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline (CID 162122163) is 1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline.
What is the SMILES notation for 1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline?
The canonical SMILES for 1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline is CC(C)(C)P(c1ccccc1-c1ccccc1)C(C)(C)C.CCCN(c1ccccc1)c1cccc(N)c1F.CCCN(c1ccccc1)c1cccc(N)c1F.CCCN(c1ccccc1)c1cccc([N+](=O)[O-])c1F.CCCNc1ccccc1.Cc1cc(C(=O)O)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.O=[N+]([O-])c1cccc(Br)c1F.
What is the InChIKey of 1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline?
The InChIKey is ZHOBIZCOCMRDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27P.C17H21N3O4.C15H15FN2O2.2C15H17FN2.C9H13N.C6H3BrFNO2/c1-19(2,3)21(20(4,5)6)18-15-11-10-14-17(18)16-12-8-7-9-13-16;1-11-8-14(15(21)22)20(19-11)13-7-5-6-12(9-13)10-18-16(23)24-17(2,3)4;1-2-11-17(12-7-4-3-5-8-12)13-9-6-10-14(15(13)16)18(19)20;2*1-2-11-18(12-7-4-3-5-8-12)14-10-6-9-13(17)15(14)16;1-2-8-10-9-6-4-3-5-7-9;7-4-2-1-3-5(6(4)8)9(10)11/h7-15H,1-6H3;5-9H,10H2,1-4H3,(H,18,23)(H,21,22);3-10H,2,11H2,1H3;2*3-10H,2,11,17H2,1H3;3-7,10H,2,8H2,1H3;1-3H.
What are the key properties of 1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline?
1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline has a molecular weight of 1747.91 g/mol, XLogP of 26.16, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline is sourced from PubChem (CID 162122163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).