1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid

C17H24FNO2 — CID 81304882

IUPAC1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
SMILESCc1cc(F)cc(NC2(C(=O)O)CCC(C)(C)CC2C)c1
InChIInChI=1S/C17H24FNO2/c1-11-7-13(18)9-14(8-11)19-17(15(20)21)6-5-16(3,4)10-12(17)2/h7-9,12,19H,5-6,10H2,1-4H3,(H,20,21)
InChIKeyXBFAPRFAQIETAR-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.22
Rot. Bonds3

About 1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid

1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid (PubChem CID 81304882) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
PubChem CID81304882
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
SMILESCc1cc(F)cc(NC2(C(=O)O)CCC(C)(C)CC2C)c1
InChIInChI=1S/C17H24FNO2/c1-11-7-13(18)9-14(8-11)19-17(15(20)21)6-5-16(3,4)10-12(17)2/h7-9,12,19H,5-6,10H2,1-4H3,(H,20,21)
InChIKeyXBFAPRFAQIETAR-UHFFFAOYSA-N
XLogP4.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.22
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)-2,4,4-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid (CID 81304882) is 1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid is Cc1cc(F)cc(NC2(C(=O)O)CCC(C)(C)CC2C)c1.
What is the InChIKey of 1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is XBFAPRFAQIETAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-11-7-13(18)9-14(8-11)19-17(15(20)21)6-5-16(3,4)10-12(17)2/h7-9,12,19H,5-6,10H2,1-4H3,(H,20,21).
What are the key properties of 1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid?
1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 293.38 g/mol, XLogP of 4.22, 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)-2,4,4-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81304882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).