4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid

C16H21F3N2O2 — CID 122029595

IUPAC4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21F3N2O2/c1-21(2)14-8-5-11(16(17,18)19)9-13(14)20-12-6-3-10(4-7-12)15(22)23/h5,8-10,12,20H,3-4,6-7H2,1-2H3,(H,22,23)
InChIKeyLZSLJTUSBROUGR-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.83
Rot. Bonds4

About 4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid

4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid (PubChem CID 122029595) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
PubChem CID122029595
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21F3N2O2/c1-21(2)14-8-5-11(16(17,18)19)9-13(14)20-12-6-3-10(4-7-12)15(22)23/h5,8-10,12,20H,3-4,6-7H2,1-2H3,(H,22,23)
InChIKeyLZSLJTUSBROUGR-UHFFFAOYSA-N
XLogP3.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 75471105
4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509707
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015166
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509624
4-[[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 120782359
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55522102
1-cyclopropyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)urea
CID 110890918
2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63510359
1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea
CID 78786564
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 51152144
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcyclopropanecarboxamide
CID 110604257
4-[4-sulfamoyl-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 122060090

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid (CID 122029595) is 4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid is CN(C)c1ccc(C(F)(F)F)cc1NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is LZSLJTUSBROUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-21(2)14-8-5-11(16(17,18)19)9-13(14)20-12-6-3-10(4-7-12)15(22)23/h5,8-10,12,20H,3-4,6-7H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 330.35 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122029595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).