1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid

C13H16FNO2 — CID 64514036

IUPAC1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
SMILESCC1CCC(Nc2cccc(F)c2)(C(=O)O)C1
InChIInChI=1S/C13H16FNO2/c1-9-5-6-13(8-9,12(16)17)15-11-4-2-3-10(14)7-11/h2-4,7,9,15H,5-6,8H2,1H3,(H,16,17)
InChIKeyRVULEBMHMXWPPN-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.88
Rot. Bonds3

About 1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid

1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid (PubChem CID 64514036) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
PubChem CID64514036
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
SMILESCC1CCC(Nc2cccc(F)c2)(C(=O)O)C1
InChIInChI=1S/C13H16FNO2/c1-9-5-6-13(8-9,12(16)17)15-11-4-2-3-10(14)7-11/h2-4,7,9,15H,5-6,8H2,1H3,(H,16,17)
InChIKeyRVULEBMHMXWPPN-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
1-(3-fluoroanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752284
1-(3-methoxyanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64513111
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate
CID 60993314
1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
CID 60991952
ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65084951
1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid
CID 79050444
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
CID 64744281
1-(1-carbamothioyl-4-methylcyclohexyl)-3-(3-fluorophenyl)urea
CID 61123022

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid (CID 64514036) is 1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid is CC1CCC(Nc2cccc(F)c2)(C(=O)O)C1.
What is the InChIKey of 1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid?
The InChIKey is RVULEBMHMXWPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-9-5-6-13(8-9,12(16)17)15-11-4-2-3-10(14)7-11/h2-4,7,9,15H,5-6,8H2,1H3,(H,16,17).
What are the key properties of 1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid?
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid has a molecular weight of 237.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 64514036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).