methyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate

C18H23BrFNO3 — CID 167042183

IUPACmethyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate
SMILESCOC(=O)/C(=C(/C)NCC1CCC(O)CC1)c1ccc(F)cc1Br
InChIInChI=1S/C18H23BrFNO3/c1-11(21-10-12-3-6-14(22)7-4-12)17(18(23)24-2)15-8-5-13(20)9-16(15)19/h5,8-9,12,14,21-22H,3-4,6-7,10H2,1-2H3/b17-11-
InChIKeyJCYBWSKXOMUPGM-BOPFTXTBSA-N
MW400.29 g/mol
LogP3.63
Rot. Bonds5

About methyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate

methyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate (PubChem CID 167042183) has the molecular formula C18H23BrFNO3 and a molecular weight of 400.29 g/mol. Its IUPAC name is methyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate
PubChem CID167042183
Molecular FormulaC18H23BrFNO3
Molecular Weight400.29 g/mol
Exact Mass399.08
IUPAC Namemethyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate
SMILESCOC(=O)/C(=C(/C)NCC1CCC(O)CC1)c1ccc(F)cc1Br
InChIInChI=1S/C18H23BrFNO3/c1-11(21-10-12-3-6-14(22)7-4-12)17(18(23)24-2)15-8-5-13(20)9-16(15)19/h5,8-9,12,14,21-22H,3-4,6-7,10H2,1-2H3/b17-11-
InChIKeyJCYBWSKXOMUPGM-BOPFTXTBSA-N
XLogP3.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 106123468
4-bromo-3-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 106122391
(2-bromo-4-fluorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63979402
2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide
CID 106131826
(2-bromo-4-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 81486307
2-amino-4-fluoro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 114145929
2-bromo-4-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 55621618
2-bromo-N-cyclopropyl-N-ethyl-4-fluorobenzamide
CID 43243374
2-bromo-4-fluoro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462396
3-bromo-N-[(4-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 114146596
5-chloro-2-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 114146514
2-(4-fluorophenoxy)-N-[(4-hydroxycyclohexyl)methyl]acetamide
CID 106122071

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate?
The IUPAC name of methyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate (CID 167042183) is methyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate?
The canonical SMILES for methyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate is COC(=O)/C(=C(/C)NCC1CCC(O)CC1)c1ccc(F)cc1Br.
What is the InChIKey of methyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate?
The InChIKey is JCYBWSKXOMUPGM-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H23BrFNO3/c1-11(21-10-12-3-6-14(22)7-4-12)17(18(23)24-2)15-8-5-13(20)9-16(15)19/h5,8-9,12,14,21-22H,3-4,6-7,10H2,1-2H3/b17-11-.
What are the key properties of methyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate?
methyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate has a molecular weight of 400.29 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(2-bromo-4-fluorophenyl)-3-[(4-hydroxycyclohexyl)methylamino]but-2-enoate is sourced from PubChem (CID 167042183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).