4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid

C13H16F3NO2 — CID 66089774

IUPAC4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(C)(N)C(CC(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-12(2,17)10(7-11(18)19)8-5-3-4-6-9(8)13(14,15)16/h3-6,10H,7,17H2,1-2H3,(H,18,19)
InChIKeyFHPBQMKUKGDGGS-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.00
Rot. Bonds4

About 4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid

4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 66089774) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID66089774
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(C)(N)C(CC(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-12(2,17)10(7-11(18)19)8-5-3-4-6-9(8)13(14,15)16/h3-6,10H,7,17H2,1-2H3,(H,18,19)
InChIKeyFHPBQMKUKGDGGS-UHFFFAOYSA-N
XLogP3.00
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid
CID 66098371
[1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 69024985
(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 167716256
3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221373
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid
CID 66090244
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid
CID 84706479
3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 84706912
(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 93491216

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid (CID 66089774) is 4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid is CC(C)(N)C(CC(=O)O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is FHPBQMKUKGDGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-12(2,17)10(7-11(18)19)8-5-3-4-6-9(8)13(14,15)16/h3-6,10H,7,17H2,1-2H3,(H,18,19).
What are the key properties of 4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid?
4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 275.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 66089774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).