4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C15H17BrClNO3 — CID 120674132

IUPAC4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C15H17BrClNO3/c16-12-6-5-11(13(17)7-12)8-18-14(19)9-1-3-10(4-2-9)15(20)21/h5-7,9-10H,1-4,8H2,(H,18,19)(H,20,21)
InChIKeyYIMJLHKZMSAZGP-UHFFFAOYSA-N
MW374.66 g/mol
LogP3.61
Rot. Bonds4

About 4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120674132) has the molecular formula C15H17BrClNO3 and a molecular weight of 374.66 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120674132
Molecular FormulaC15H17BrClNO3
Molecular Weight374.66 g/mol
Exact Mass373.01
IUPAC Name4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C15H17BrClNO3/c16-12-6-5-11(13(17)7-12)8-18-14(19)9-1-3-10(4-2-9)15(20)21/h5-7,9-10H,1-4,8H2,(H,18,19)(H,20,21)
InChIKeyYIMJLHKZMSAZGP-UHFFFAOYSA-N
XLogP3.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976837
N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115598225
3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide
CID 119753669
4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451377
4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783652
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
N-[(5-bromo-2-methylphenyl)methyl]cyclopropanecarboxamide
CID 95971045
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 67195679
N-[(4-bromo-2-chlorophenyl)methyl]propanamide
CID 67191892
1-(4-bromobenzoyl)-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 1004020
3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride
CID 87302947
4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122001618

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120674132) is 4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NCc2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is YIMJLHKZMSAZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO3/c16-12-6-5-11(13(17)7-12)8-18-14(19)9-1-3-10(4-2-9)15(20)21/h5-7,9-10H,1-4,8H2,(H,18,19)(H,20,21).
What are the key properties of 4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 374.66 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).