3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid

C14H17ClFNO2 — CID 81157197

IUPAC3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H17ClFNO2/c15-12-6-9(4-5-13(12)16)8-17-11-3-1-2-10(7-11)14(18)19/h4-6,10-11,17H,1-3,7-8H2,(H,18,19)
InChIKeyBERXXQJGUYFFST-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.21
Rot. Bonds4

About 3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid

3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 81157197) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID81157197
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H17ClFNO2/c15-12-6-9(4-5-13(12)16)8-17-11-3-1-2-10(7-11)14(18)19/h4-6,10-11,17H,1-3,7-8H2,(H,18,19)
InChIKeyBERXXQJGUYFFST-UHFFFAOYSA-N
XLogP3.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(3-chloro-4-fluorophenyl)methylamino]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

4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81155541
3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81441131
2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 103248806
3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 66155503
3-[(3-cyclopropylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 79978495
2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 103042286
2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 62537256
3-[(4-carbamoyl-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 63043343
3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 113277184
N-[2-(3-chloro-4-fluorophenyl)ethyl]cyclobutanecarboxamide
CID 110790515
2-[(3-chloro-4-fluorophenyl)methylamino]-N-cyclohexylacetamide
CID 62537472
N-[(3-chloro-4-fluorophenyl)methyl]-3-(4-fluorophenyl)cyclobutan-1-amine
CID 62537092

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid (CID 81157197) is 3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NCc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is BERXXQJGUYFFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c15-12-6-9(4-5-13(12)16)8-17-11-3-1-2-10(7-11)14(18)19/h4-6,10-11,17H,1-3,7-8H2,(H,18,19).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 285.75 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81157197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).