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

C15H19ClFNO2 — CID 79532493

IUPAC4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C15H19ClFNO2/c16-13-6-3-11(7-14(13)17)9-18-8-10-1-4-12(5-2-10)15(19)20/h3,6-7,10,12,18H,1-2,4-5,8-9H2,(H,19,20)
InChIKeyRSRANCAMXOELRG-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.46
Rot. Bonds5

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

4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79532493) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is 4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79532493
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C15H19ClFNO2/c16-13-6-3-11(7-14(13)17)9-18-8-10-1-4-12(5-2-10)15(19)20/h3,6-7,10,12,18H,1-2,4-5,8-9H2,(H,19,20)
InChIKeyRSRANCAMXOELRG-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 79532493) is 4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RSRANCAMXOELRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c16-13-6-3-11(7-14(13)17)9-18-8-10-1-4-12(5-2-10)15(19)20/h3,6-7,10,12,18H,1-2,4-5,8-9H2,(H,19,20).
What are the key properties of 4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 299.77 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79532493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).