4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid

C12H13F4NO2 — CID 113292119

IUPAC4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(N)C(CC(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F4NO2/c1-6(17)10(5-11(18)19)7-2-8(12(14,15)16)4-9(13)3-7/h2-4,6,10H,5,17H2,1H3,(H,18,19)
InChIKeyITSQJPUQBBWGDC-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.75
Rot. Bonds4

About 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid

4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 113292119) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID113292119
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Name4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(N)C(CC(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F4NO2/c1-6(17)10(5-11(18)19)7-2-8(12(14,15)16)4-9(13)3-7/h2-4,6,10H,5,17H2,1H3,(H,18,19)
InChIKeyITSQJPUQBBWGDC-UHFFFAOYSA-N
XLogP2.75
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid
CID 115351345
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049
4-amino-3-(3,4-difluorophenyl)pentanoic acid
CID 66097703
3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(methylamino)propanamide
CID 115351328
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 79021468
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171268942
4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid
CID 115529886
3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid
CID 115351240

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid (CID 113292119) is 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid is CC(N)C(CC(=O)O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is ITSQJPUQBBWGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-6(17)10(5-11(18)19)7-2-8(12(14,15)16)4-9(13)3-7/h2-4,6,10H,5,17H2,1H3,(H,18,19).
What are the key properties of 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid?
4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 279.23 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 113292119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).