2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid

C15H20F3NO2 — CID 106702342

IUPAC2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid
SMILESCCCC(CCC)(C(=O)O)c1cccc(C(F)(F)F)c1N
InChIInChI=1S/C15H20F3NO2/c1-3-8-14(9-4-2,13(20)21)10-6-5-7-11(12(10)19)15(16,17)18/h5-7H,3-4,8-9,19H2,1-2H3,(H,20,21)
InChIKeyPCGUDDLYZFXKQX-UHFFFAOYSA-N
MW303.32 g/mol
LogP4.21
Rot. Bonds6

About 2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid

2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid (PubChem CID 106702342) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid.

Molecular Properties

Compound Name2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid
PubChem CID106702342
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid
SMILESCCCC(CCC)(C(=O)O)c1cccc(C(F)(F)F)c1N
InChIInChI=1S/C15H20F3NO2/c1-3-8-14(9-4-2,13(20)21)10-6-5-7-11(12(10)19)15(16,17)18/h5-7H,3-4,8-9,19H2,1-2H3,(H,20,21)
InChIKeyPCGUDDLYZFXKQX-UHFFFAOYSA-N
XLogP4.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid
CID 158765235
2-propyl-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 63541225
2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone
CID 105471934
1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 98461840
2-(2-chloro-4-fluorophenyl)-2-propylpentanoic acid
CID 63541856
2-butyl-2-(2-hydroxyphenyl)heptanoic acid
CID 87233562
methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 154593389
pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate
CID 18513815
2-(aminomethyl)-2-(2-methylphenyl)hexanoic acid
CID 106509081
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
CID 91658503
2-(aminomethyl)-5,5,5-trifluoro-2-(2-methylphenyl)pentanoic acid
CID 106509167
propan-2-yl 2-amino-3-(trifluoromethyl)benzoate
CID 60837934

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid?
The IUPAC name of 2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid (CID 106702342) is 2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid.
What is the SMILES notation for 2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid?
The canonical SMILES for 2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid is CCCC(CCC)(C(=O)O)c1cccc(C(F)(F)F)c1N.
What is the InChIKey of 2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid?
The InChIKey is PCGUDDLYZFXKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-3-8-14(9-4-2,13(20)21)10-6-5-7-11(12(10)19)15(16,17)18/h5-7H,3-4,8-9,19H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid?
2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid has a molecular weight of 303.32 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid is sourced from PubChem (CID 106702342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).