(2S)-2-amino-4,4,4-trifluorobutanoic acid

C4H6F3NO2 — CID 6993161

IUPAC(2S)-2-amino-4,4,4-trifluorobutanoic acid
SMILESN[C@@H](CC(F)(F)F)C(=O)O
InChIInChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)/t2-/m0/s1
InChIKeyAQPCXCOPDSEKQT-REOHCLBHSA-N
MW157.09 g/mol
LogP0.35
Rot. Bonds2

About (2S)-2-amino-4,4,4-trifluorobutanoic acid

(2S)-2-amino-4,4,4-trifluorobutanoic acid (PubChem CID 6993161) has the molecular formula C4H6F3NO2 and a molecular weight of 157.09 g/mol. Its IUPAC name is (2S)-2-amino-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4,4,4-trifluorobutanoic acid
PubChem CID6993161
Molecular FormulaC4H6F3NO2
Molecular Weight157.09 g/mol
Exact Mass157.04
IUPAC Name(2S)-2-amino-4,4,4-trifluorobutanoic acid
SMILESN[C@@H](CC(F)(F)F)C(=O)O
InChIInChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)/t2-/m0/s1
InChIKeyAQPCXCOPDSEKQT-REOHCLBHSA-N
XLogP0.35
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.09
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4,4,4-trifluorobutanoic acid?
The IUPAC name of (2S)-2-amino-4,4,4-trifluorobutanoic acid (CID 6993161) is (2S)-2-amino-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4,4,4-trifluorobutanoic acid?
The canonical SMILES for (2S)-2-amino-4,4,4-trifluorobutanoic acid is N[C@@H](CC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4,4,4-trifluorobutanoic acid?
The InChIKey is AQPCXCOPDSEKQT-REOHCLBHSA-N. The full InChI is InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)/t2-/m0/s1.
What are the key properties of (2S)-2-amino-4,4,4-trifluorobutanoic acid?
(2S)-2-amino-4,4,4-trifluorobutanoic acid has a molecular weight of 157.09 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 6993161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).