1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid

C15H18F3NO2 — CID 64758435

IUPAC1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCc1cccc(NC2(C(=O)O)CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C15H18F3NO2/c1-10-4-2-6-12(8-10)19-14(13(20)21)7-3-5-11(9-14)15(16,17)18/h2,4,6,8,11,19H,3,5,7,9H2,1H3,(H,20,21)
InChIKeyMWUZOEBVBXFXQA-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.98
Rot. Bonds3

About 1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid

1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 64758435) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID64758435
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCc1cccc(NC2(C(=O)O)CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C15H18F3NO2/c1-10-4-2-6-12(8-10)19-14(13(20)21)7-3-5-11(9-14)15(16,17)18/h2,4,6,8,11,19H,3,5,7,9H2,1H3,(H,20,21)
InChIKeyMWUZOEBVBXFXQA-UHFFFAOYSA-N
XLogP3.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64758848
1-(3-methylanilino)cyclobutane-1-carboxylic acid
CID 62389633
methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64625236
4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449378
1-anilino-4-tert-butylcycloheptane-1-carboxylic acid
CID 65095079
1-(3-methylanilino)cyclohexane-1-carboxamide
CID 54892073
1-cyclopropyl-3-(3-methylanilino)pyrrolidine-3-carboxylic acid
CID 62975481
3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid
CID 79044460
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
4-(3-methylanilino)-1-propylazepane-4-carboxylic acid
CID 65075650

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 64758435) is 1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid is Cc1cccc(NC2(C(=O)O)CCCC(C(F)(F)F)C2)c1.
What is the InChIKey of 1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is MWUZOEBVBXFXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-10-4-2-6-12(8-10)19-14(13(20)21)7-3-5-11(9-14)15(16,17)18/h2,4,6,8,11,19H,3,5,7,9H2,1H3,(H,20,21).
What are the key properties of 1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 301.31 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64758435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).