1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid

C14H18FNO2 — CID 60991952

IUPAC1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(Nc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C14H18FNO2/c1-10-3-2-8-14(9-10,13(17)18)16-12-6-4-11(15)5-7-12/h4-7,10,16H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyLHVRVXALBGJKOM-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.27
Rot. Bonds3

About 1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid

1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid (PubChem CID 60991952) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
PubChem CID60991952
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(Nc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C14H18FNO2/c1-10-3-2-8-14(9-10,13(17)18)16-12-6-4-11(15)5-7-12/h4-7,10,16H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyLHVRVXALBGJKOM-UHFFFAOYSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluoroanilino)-3-methylcyclobutane-1-carboxylic acid
CID 103563450
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
1-(4-fluoroanilino)cyclopropane-1-carboxylic acid
CID 103439482
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
1-(4-fluoroanilino)-3-methylcyclobutane-1-carboxamide
CID 103563294
1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61290502
methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate
CID 54889652
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61291061
3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 64624031
3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid
CID 61292392
1-[(6-carbamoyl-2-pyridinyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 64587554

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid (CID 60991952) is 1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(Nc2ccc(F)cc2)(C(=O)O)C1.
What is the InChIKey of 1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is LHVRVXALBGJKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10-3-2-8-14(9-10,13(17)18)16-12-6-4-11(15)5-7-12/h4-7,10,16H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid?
1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 251.30 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 60991952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).