4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid

C15H18F3NO2 — CID 62709782

IUPAC4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)13-8-11(6-7-12(13)14(20)21)19-9-10-4-2-1-3-5-10/h6-8,10,19H,1-5,9H2,(H,20,21)
InChIKeyQPXJYSOWBUUFLK-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.40
Rot. Bonds4

About 4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid

4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 62709782) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID62709782
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)13-8-11(6-7-12(13)14(20)21)19-9-10-4-2-1-3-5-10/h6-8,10,19H,1-5,9H2,(H,20,21)
InChIKeyQPXJYSOWBUUFLK-UHFFFAOYSA-N
XLogP4.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 107298324
4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid
CID 107420706
4-chloro-N-(cyclohexylmethyl)-3-(trifluoromethyl)aniline
CID 43082566
4-(cyclohexylamino)-2-(trifluoromethyl)benzoic acid
CID 62711963
4-(cyclohexylmethylamino)benzoic acid
CID 13273360
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 113465202
2-bromo-4-(2-cyclohexylethylamino)benzoic acid
CID 107281741
2-(cyclohexylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
CID 154253668
1-[2-amino-4-(cyclohexylmethylamino)phenyl]ethanone
CID 104528374
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709477
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid (CID 62709782) is 4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(NCC2CCCCC2)cc1C(F)(F)F.
What is the InChIKey of 4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is QPXJYSOWBUUFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c16-15(17,18)13-8-11(6-7-12(13)14(20)21)19-9-10-4-2-1-3-5-10/h6-8,10,19H,1-5,9H2,(H,20,21).
What are the key properties of 4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid?
4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 301.31 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62709782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).