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

C14H17ClFNO2 — CID 81155541

IUPAC4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H17ClFNO2/c15-12-7-9(1-6-13(12)16)8-17-11-4-2-10(3-5-11)14(18)19/h1,6-7,10-11,17H,2-5,8H2,(H,18,19)
InChIKeyHNGJIQSOSUFBBY-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.21
Rot. Bonds4

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

4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 81155541) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID81155541
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H17ClFNO2/c15-12-7-9(1-6-13(12)16)8-17-11-4-2-10(3-5-11)14(18)19/h1,6-7,10-11,17H,2-5,8H2,(H,18,19)
InChIKeyHNGJIQSOSUFBBY-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

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Related Compounds

3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81157197
1-[5-[(cyclopropylamino)methyl]-2-fluorophenyl]piperidine-4-carboxylic acid
CID 84753304
2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 103248806
4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine
CID 63476637
2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
CID 117219988
4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 102616799
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509901
4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 114489051
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509624
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylpiperidin-4-amine
CID 81144619
4-[(4-iodophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65478258
4-[(4-cyclopropylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 79977776

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid (CID 81155541) is 4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is HNGJIQSOSUFBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c15-12-7-9(1-6-13(12)16)8-17-11-4-2-10(3-5-11)14(18)19/h1,6-7,10-11,17H,2-5,8H2,(H,18,19).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
4-[(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 4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81155541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).