4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid

C14H18F3NO2 — CID 66096075

IUPAC4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCC(N)C(C)(CC(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-3-11(18)13(2,8-12(19)20)9-5-4-6-10(7-9)14(15,16)17/h4-7,11H,3,8,18H2,1-2H3,(H,19,20)
InChIKeyJYKKOJMDULZBHJ-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.18
Rot. Bonds5

About 4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid

4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid (PubChem CID 66096075) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid
PubChem CID66096075
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCC(N)C(C)(CC(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-3-11(18)13(2,8-12(19)20)9-5-4-6-10(7-9)14(15,16)17/h4-7,11H,3,8,18H2,1-2H3,(H,19,20)
InChIKeyJYKKOJMDULZBHJ-UHFFFAOYSA-N
XLogP3.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3,4-dimethyl-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66090950
3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 64529122
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752
2-propyl-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 63541225
4-amino-3-ethyl-3-phenylhexanoic acid
CID 66096689
tert-butyl-[(2R)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 66678385
3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid
CID 117357567
methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
CID 115050962
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
2-amino-2,3-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 115050963
butan-2-amine;3-(trifluoromethyl)phenol
CID 160848796
(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
CID 95048187

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid?
The IUPAC name of 4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid (CID 66096075) is 4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid.
What is the SMILES notation for 4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid?
The canonical SMILES for 4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid is CCC(N)C(C)(CC(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid?
The InChIKey is JYKKOJMDULZBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-3-11(18)13(2,8-12(19)20)9-5-4-6-10(7-9)14(15,16)17/h4-7,11H,3,8,18H2,1-2H3,(H,19,20).
What are the key properties of 4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid?
4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid has a molecular weight of 289.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid is sourced from PubChem (CID 66096075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).