1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid

C16H22FNO2 — CID 79049577

IUPAC1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
SMILESCc1cc(F)cc(NC2(C(=O)O)CCC(C)C(C)C2)c1
InChIInChI=1S/C16H22FNO2/c1-10-6-13(17)8-14(7-10)18-16(15(19)20)5-4-11(2)12(3)9-16/h6-8,11-12,18H,4-5,9H2,1-3H3,(H,19,20)
InChIKeySUCVTWQCELDENW-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.83
Rot. Bonds3

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

1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 79049577) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID79049577
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
SMILESCc1cc(F)cc(NC2(C(=O)O)CCC(C)C(C)C2)c1
InChIInChI=1S/C16H22FNO2/c1-10-6-13(17)8-14(7-10)18-16(15(19)20)5-4-11(2)12(3)9-16/h6-8,11-12,18H,4-5,9H2,1-3H3,(H,19,20)
InChIKeySUCVTWQCELDENW-UHFFFAOYSA-N
XLogP3.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid (CID 79049577) is 1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid is Cc1cc(F)cc(NC2(C(=O)O)CCC(C)C(C)C2)c1.
What is the InChIKey of 1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is SUCVTWQCELDENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-10-6-13(17)8-14(7-10)18-16(15(19)20)5-4-11(2)12(3)9-16/h6-8,11-12,18H,4-5,9H2,1-3H3,(H,19,20).
What are the key properties of 1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid?
1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 279.35 g/mol, XLogP of 3.83, 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)-3,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79049577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).