(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid

C10H9F4NO2 — CID 79015931

IUPAC(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9F4NO2/c11-7-2-5(8(15)4-9(16)17)1-6(3-7)10(12,13)14/h1-3,8H,4,15H2,(H,16,17)/t8-/m0/s1
InChIKeyIWDBIUGBWMUZMF-QMMMGPOBSA-N
MW251.18 g/mol
LogP2.32
Rot. Bonds3

About (3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid

(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 79015931) has the molecular formula C10H9F4NO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is (3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
PubChem CID79015931
Molecular FormulaC10H9F4NO2
Molecular Weight251.18 g/mol
Exact Mass251.06
IUPAC Name(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9F4NO2/c11-7-2-5(8(15)4-9(16)17)1-6(3-7)10(12,13)14/h1-3,8H,4,15H2,(H,16,17)/t8-/m0/s1
InChIKeyIWDBIUGBWMUZMF-QMMMGPOBSA-N
XLogP2.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 124514915
4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid
CID 113292119
4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid
CID 115351345
(3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid
CID 130744383
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 66517668
(3R)-3-amino-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 103693096
3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 84790187
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171226978
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 79021468
ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 79021977

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid (CID 79015931) is (3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid is N[C@@H](CC(=O)O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is IWDBIUGBWMUZMF-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9F4NO2/c11-7-2-5(8(15)4-9(16)17)1-6(3-7)10(12,13)14/h1-3,8H,4,15H2,(H,16,17)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid?
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 251.18 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 79015931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).