1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid

C13H16FNO2 — CID 114990350

IUPAC1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid
SMILESCc1ccc(NC2(C(=O)O)CCCC2)cc1F
InChIInChI=1S/C13H16FNO2/c1-9-4-5-10(8-11(9)14)15-13(12(16)17)6-2-3-7-13/h4-5,8,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyOIEOXWLMAFSOTK-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.94
Rot. Bonds3

About 1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid

1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid (PubChem CID 114990350) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid
PubChem CID114990350
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid
SMILESCc1ccc(NC2(C(=O)O)CCCC2)cc1F
InChIInChI=1S/C13H16FNO2/c1-9-4-5-10(8-11(9)14)15-13(12(16)17)6-2-3-7-13/h4-5,8,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyOIEOXWLMAFSOTK-UHFFFAOYSA-N
XLogP2.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-Fluoro-4-methyl-phenylcarbamoyl)-cyclohex-1-enecarboxylic acid
CID 1088406
2-[4-(Cyclopentylamino)-2-fluoro-phenyl]propionic acid
CID 60155529
Methyl 2-methyl-2-[(4-methylphenyl)amino]propanoate
CID 60992031
1-M-Tolylamino-cyclopentanecarboxylic acid
CID 229301
1-(Phenylamino)cyclopentanecarboxylic acid
CID 243097
1-(2-((4-Methylphenyl)amino)-2-oxoethyl)cyclopentanecarboxylic acid
CID 2474339
2-Methyl-N-(4-methylphenyl)alanine
CID 17605967
4-N,N-(Dimethylamino)-L-phenylalanine
CID 49867309
N-(2-Fluorophenyl)-2-methylalanine
CID 2759073
(S)-2-[4-(Trifluoromethyl)anilino]propanoic acid
CID 66851545
4-(4-Acetamidophenyl)butanoic acid
CID 13012489
2-p-Tolylamino propionic acid
CID 2760643

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid (CID 114990350) is 1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid is Cc1ccc(NC2(C(=O)O)CCCC2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid?
The InChIKey is OIEOXWLMAFSOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-9-4-5-10(8-11(9)14)15-13(12(16)17)6-2-3-7-13/h4-5,8,15H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid?
1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid has a molecular weight of 237.27 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114990350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).