3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid

C5H7F4NO2 — CID 174624224

IUPAC3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid
SMILESO=C(O)C(CF)NCC(F)(F)F
InChIInChI=1S/C5H7F4NO2/c6-1-3(4(11)12)10-2-5(7,8)9/h3,10H,1-2H2,(H,11,12)
InChIKeyFYMFSEWYTBWHQC-UHFFFAOYSA-N
MW189.11 g/mol
LogP0.56
Rot. Bonds4

About 3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid

3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid (PubChem CID 174624224) has the molecular formula C5H7F4NO2 and a molecular weight of 189.11 g/mol. Its IUPAC name is 3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid.

Molecular Properties

Compound Name3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid
PubChem CID174624224
Molecular FormulaC5H7F4NO2
Molecular Weight189.11 g/mol
Exact Mass189.04
IUPAC Name3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid
SMILESO=C(O)C(CF)NCC(F)(F)F
InChIInChI=1S/C5H7F4NO2/c6-1-3(4(11)12)10-2-5(7,8)9/h3,10H,1-2H2,(H,11,12)
InChIKeyFYMFSEWYTBWHQC-UHFFFAOYSA-N
XLogP0.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.11
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid
CID 118468848
3-hydroxy-2-(2,2,2-trifluoroethylamino)propanamide
CID 104711195
3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride
CID 138109921
N'-ethyl-2-(2,2,2-trifluoroethylamino)butanediamide
CID 66427817
(2S)-4-hydroxy-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 107823851
2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 114805476
(2R)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
CID 79260755
3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid
CID 120535817
2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid
CID 120537909
2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
CID 62669013
methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997986
2-(2,2,3,3-tetrafluoropropylamino)hexanoic acid
CID 106294351

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid?
The IUPAC name of 3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid (CID 174624224) is 3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid.
What is the SMILES notation for 3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid?
The canonical SMILES for 3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid is O=C(O)C(CF)NCC(F)(F)F.
What is the InChIKey of 3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid?
The InChIKey is FYMFSEWYTBWHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F4NO2/c6-1-3(4(11)12)10-2-5(7,8)9/h3,10H,1-2H2,(H,11,12).
What are the key properties of 3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid?
3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid has a molecular weight of 189.11 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid is sourced from PubChem (CID 174624224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).