1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid

C15H20FNO2 — CID 79050444

IUPAC1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(F)cc(NC2(C(=O)O)CCC(C)CC2)c1
InChIInChI=1S/C15H20FNO2/c1-10-3-5-15(6-4-10,14(18)19)17-13-8-11(2)7-12(16)9-13/h7-10,17H,3-6H2,1-2H3,(H,18,19)
InChIKeySHWYUGOWQIVITD-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.58
Rot. Bonds3

About 1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid

1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 79050444) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid
PubChem CID79050444
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(F)cc(NC2(C(=O)O)CCC(C)CC2)c1
InChIInChI=1S/C15H20FNO2/c1-10-3-5-15(6-4-10,14(18)19)17-13-8-11(2)7-12(16)9-13/h7-10,17H,3-6H2,1-2H3,(H,18,19)
InChIKeySHWYUGOWQIVITD-UHFFFAOYSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
CID 79049577
4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid
CID 115981031
4-(3-fluoro-5-methylanilino)-1-methylpiperidine-4-carboxylic acid
CID 79049575
3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid
CID 79044460
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid
CID 79050443
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
[1-(3-fluoro-5-methylanilino)-3-methylcyclobutyl]methanol
CID 103564816
4-methyl-1-[4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 61341954
2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid
CID 112740302
methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate
CID 79050358
1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
CID 81304882

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid (CID 79050444) is 1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid is Cc1cc(F)cc(NC2(C(=O)O)CCC(C)CC2)c1.
What is the InChIKey of 1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is SHWYUGOWQIVITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-10-3-5-15(6-4-10,14(18)19)17-13-8-11(2)7-12(16)9-13/h7-10,17H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid?
1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79050444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).