4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one

C115H190Br2FN13O23S — CID 157140043

IUPAC4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one
SMILESC.C.C.C.C.C.C.C/C=C/C(=O)OC.CC(C)CN.CC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCOCC1.CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1nnc(C2CC2)s1)C1CCOCC1.CC(C)CNC1CCOCC1.COC(=O)/C=C(\C)c1ccc(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1.COC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1.O=C1CCOCC1.O=[N+]([O-])c1cc(Br)ccc1F
InChIInChI=1S/C24H34N4O3S.C20H30N2O5.C20H28N2O5.C15H21BrN2O3.C9H19NO.C6H3BrFNO2.2C5H8O2.C4H11N.7CH4/c1-15(2)14-28(19-8-10-31-11-9-19)21-7-6-18(16(3)12-22(29)30)13-20(21)25-24-27-26-23(32-24)17-4-5-17;2*1-14(2)13-21(17-7-9-27-10-8-17)18-6-5-16(12-19(18)22(24)25)15(3)11-20(23)26-4;1-11(2)10-17(13-5-7-21-8-6-13)14-4-3-12(16)9-15(14)18(19)20;1-8(2)7-10-9-3-5-11-6-4-9;7-4-1-2-5(8)6(3-4)9(10)11;6-5-1-3-7-4-2-5;1-3-4-5(6)7-2;1-4(2)3-5;;;;;;;/h6-7,13,15-17,19H,4-5,8-12,14H2,1-3H3,(H,25,27)(H,29,30);5-6,12,14-15,17H,7-11,13H2,1-4H3;5-6,11-12,14,17H,7-10,13H2,1-4H3;3-4,9,11,13H,5-8,10H2,1-2H3;8-10H,3-7H2,1-2H3;1-3H;1-4H2;3-4H,1-2H3;4H,3,5H2,1-2H3;7*1H4/b;;15-11+;;;;;4-3+;;;;;;;;/t16-;15-;;;;;;;;;;;;;;/m11............../s1
InChIKeyAKBWVCHKTBVRMJ-IAAIKJCISA-N
MW2333.73 g/mol
LogP27.16
Rot. Bonds36

About 4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one

4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one (PubChem CID 157140043) has the molecular formula C115H190Br2FN13O23S and a molecular weight of 2333.73 g/mol. Its IUPAC name is 4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one.

Molecular Properties

Compound Name4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one
PubChem CID157140043
Molecular FormulaC115H190Br2FN13O23S
Molecular Weight2333.73 g/mol
Exact Mass2330.22
IUPAC Name4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one
SMILESC.C.C.C.C.C.C.C/C=C/C(=O)OC.CC(C)CN.CC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCOCC1.CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1nnc(C2CC2)s1)C1CCOCC1.CC(C)CNC1CCOCC1.COC(=O)/C=C(\C)c1ccc(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1.COC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1.O=C1CCOCC1.O=[N+]([O-])c1cc(Br)ccc1F
InChIInChI=1S/C24H34N4O3S.C20H30N2O5.C20H28N2O5.C15H21BrN2O3.C9H19NO.C6H3BrFNO2.2C5H8O2.C4H11N.7CH4/c1-15(2)14-28(19-8-10-31-11-9-19)21-7-6-18(16(3)12-22(29)30)13-20(21)25-24-27-26-23(32-24)17-4-5-17;2*1-14(2)13-21(17-7-9-27-10-8-17)18-6-5-16(12-19(18)22(24)25)15(3)11-20(23)26-4;1-11(2)10-17(13-5-7-21-8-6-13)14-4-3-12(16)9-15(14)18(19)20;1-8(2)7-10-9-3-5-11-6-4-9;7-4-1-2-5(8)6(3-4)9(10)11;6-5-1-3-7-4-2-5;1-3-4-5(6)7-2;1-4(2)3-5;;;;;;;/h6-7,13,15-17,19H,4-5,8-12,14H2,1-3H3,(H,25,27)(H,29,30);5-6,12,14-15,17H,7-11,13H2,1-4H3;5-6,11-12,14,17H,7-10,13H2,1-4H3;3-4,9,11,13H,5-8,10H2,1-2H3;8-10H,3-7H2,1-2H3;1-3H;1-4H2;3-4H,1-2H3;4H,3,5H2,1-2H3;7*1H4/b;;15-11+;;;;;4-3+;;;;;;;;/t16-;15-;;;;;;;;;;;;;;/m11............../s1
InChIKeyAKBWVCHKTBVRMJ-IAAIKJCISA-N
XLogP27.16
TPSA450.03 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds36
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002333.73
LogP ≤ 527.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one?
The IUPAC name of 4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one (CID 157140043) is 4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one.
What is the SMILES notation for 4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one?
The canonical SMILES for 4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one is C.C.C.C.C.C.C.C/C=C/C(=O)OC.CC(C)CN.CC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCOCC1.CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1nnc(C2CC2)s1)C1CCOCC1.CC(C)CNC1CCOCC1.COC(=O)/C=C(\C)c1ccc(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1.COC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1.O=C1CCOCC1.O=[N+]([O-])c1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one?
The InChIKey is AKBWVCHKTBVRMJ-IAAIKJCISA-N. The full InChI is InChI=1S/C24H34N4O3S.C20H30N2O5.C20H28N2O5.C15H21BrN2O3.C9H19NO.C6H3BrFNO2.2C5H8O2.C4H11N.7CH4/c1-15(2)14-28(19-8-10-31-11-9-19)21-7-6-18(16(3)12-22(29)30)13-20(21)25-24-27-26-23(32-24)17-4-5-17;2*1-14(2)13-21(17-7-9-27-10-8-17)18-6-5-16(12-19(18)22(24)25)15(3)11-20(23)26-4;1-11(2)10-17(13-5-7-21-8-6-13)14-4-3-12(16)9-15(14)18(19)20;1-8(2)7-10-9-3-5-11-6-4-9;7-4-1-2-5(8)6(3-4)9(10)11;6-5-1-3-7-4-2-5;1-3-4-5(6)7-2;1-4(2)3-5;;;;;;;/h6-7,13,15-17,19H,4-5,8-12,14H2,1-3H3,(H,25,27)(H,29,30);5-6,12,14-15,17H,7-11,13H2,1-4H3;5-6,11-12,14,17H,7-10,13H2,1-4H3;3-4,9,11,13H,5-8,10H2,1-2H3;8-10H,3-7H2,1-2H3;1-3H;1-4H2;3-4H,1-2H3;4H,3,5H2,1-2H3;7*1H4/b;;15-11+;;;;;4-3+;;;;;;;;/t16-;15-;;;;;;;;;;;;;;/m11............../s1.
What are the key properties of 4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one?
4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one has a molecular weight of 2333.73 g/mol, XLogP of 27.16, 36 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-fluoro-2-nitrobenzene;N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)oxan-4-amine;(3R)-3-[3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid;methane;methyl (E)-but-2-enoate;methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate;methyl (E)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]but-2-enoate;2-methylpropan-1-amine;N-(2-methylpropyl)oxan-4-amine;oxan-4-one is sourced from PubChem (CID 157140043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).