4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid

C14H17ClFNO2 — CID 114489051

IUPAC4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cccc(Cl)c2F)CC1
InChIInChI=1S/C14H17ClFNO2/c15-12-3-1-2-10(13(12)16)8-17-11-6-4-9(5-7-11)14(18)19/h1-3,9,11,17H,4-8H2,(H,18,19)
InChIKeyKTOGSFHABFMLNA-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.21
Rot. Bonds4

About 4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid

4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 114489051) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID114489051
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cccc(Cl)c2F)CC1
InChIInChI=1S/C14H17ClFNO2/c15-12-3-1-2-10(13(12)16)8-17-11-6-4-9(5-7-11)14(18)19/h1-3,9,11,17H,4-8H2,(H,18,19)
InChIKeyKTOGSFHABFMLNA-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-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509713
N-[(3-chloro-2-fluorophenyl)methyl]cycloheptanamine
CID 79033184
4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 102616799
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
2-[4-[(3-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]acetamide
CID 115695785
4-[(2,3-difluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 55149645
4-[2-(2,3-dichlorophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 122030535
N-[(3-chloro-2-fluorophenyl)methyl]-2-(cyclopentylamino)acetamide
CID 130300052
N-[(3-chloro-2-fluorophenyl)methyl]cyclopent-3-en-1-amine
CID 115696357
N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine
CID 115696005
4-[(2-chloro-3-fluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 112651890
4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81155541

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid (CID 114489051) is 4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2cccc(Cl)c2F)CC1.
What is the InChIKey of 4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KTOGSFHABFMLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c15-12-3-1-2-10(13(12)16)8-17-11-6-4-9(5-7-11)14(18)19/h1-3,9,11,17H,4-8H2,(H,18,19).
What are the key properties of 4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
4-[(3-chloro-2-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-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114489051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).