4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid

C14H17ClFNO2 — CID 102616799

IUPAC4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C14H17ClFNO2/c15-13-6-3-11(16)7-10(13)8-17-12-4-1-9(2-5-12)14(18)19/h3,6-7,9,12,17H,1-2,4-5,8H2,(H,18,19)
InChIKeyKJWBUUCUWZAAFO-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.21
Rot. Bonds4

About 4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid

4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 102616799) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID102616799
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C14H17ClFNO2/c15-13-6-3-11(16)7-10(13)8-17-12-4-1-9(2-5-12)14(18)19/h3,6-7,9,12,17H,1-2,4-5,8H2,(H,18,19)
InChIKeyKJWBUUCUWZAAFO-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

4-chloro-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 102620151
4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810202
4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 114489051
4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81155541
N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
CID 114123298
2-(2-chloro-5-fluorophenyl)-1-cyclopropylethanone
CID 102617613
4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122034213
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509624
2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 102616862
2-[(2-chloro-5-fluorophenyl)methylamino]-2-cyclopropylacetic acid
CID 102616831
4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509713
1-(2-chloro-5-fluorophenyl)-2-(cyclopropylamino)ethanone
CID 105396403

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid (CID 102616799) is 4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2cc(F)ccc2Cl)CC1.
What is the InChIKey of 4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KJWBUUCUWZAAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c15-13-6-3-11(16)7-10(13)8-17-12-4-1-9(2-5-12)14(18)19/h3,6-7,9,12,17H,1-2,4-5,8H2,(H,18,19).
What are the key properties of 4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
4-[(2-chloro-5-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-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102616799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).