2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C15H17BrFNO3 — CID 61016926

IUPAC2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C15H17BrFNO3/c16-13-6-5-10(17)7-9(13)8-18-14(19)11-3-1-2-4-12(11)15(20)21/h5-7,11-12H,1-4,8H2,(H,18,19)(H,20,21)
InChIKeyLBTWAHBMIITTDK-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.10
Rot. Bonds4

About 2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 61016926) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID61016926
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C15H17BrFNO3/c16-13-6-5-10(17)7-9(13)8-18-14(19)11-3-1-2-4-12(11)15(20)21/h5-7,11-12H,1-4,8H2,(H,18,19)(H,20,21)
InChIKeyLBTWAHBMIITTDK-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 129379157
2-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978789
(1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93444649
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
N-[(2-bromo-5-fluorophenyl)methyl]-4-(methylamino)oxolane-3-carboxamide
CID 66267402
trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 800075
2-[(2,5-difluorophenyl)methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391019
N-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76895269
2-amino-N-[(2,5-difluorophenyl)methyl]cyclopentane-1-carboxamide
CID 64823086
4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810202
2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 43399826

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 61016926) is 2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)NCc1cc(F)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is LBTWAHBMIITTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c16-13-6-5-10(17)7-9(13)8-18-14(19)11-3-1-2-4-12(11)15(20)21/h5-7,11-12H,1-4,8H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 358.21 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61016926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).