3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid

C9H14F3NO3 — CID 62826468

IUPAC3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-3-13(5-6(2)8(15)16)7(14)4-9(10,11)12/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyQAJZCERQEIYFMA-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.51
Rot. Bonds5

About 3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid

3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid (PubChem CID 62826468) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid
PubChem CID62826468
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-3-13(5-6(2)8(15)16)7(14)4-9(10,11)12/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyQAJZCERQEIYFMA-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2,2-Trifluoroacetyl)-3-azetidinecarboxylic acid
CID 21076132
3-(N-Formyl-N-methylamino)-2-(trifluoromethyl)propanoic acid
CID 16217701
2-[(Diethylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 13637580
2-Methyl-3-(2,2,2-trifluoroacetamido)propanoic acid
CID 13880527
2-(Acetamidomethyl)-3,3-difluoropropanoic acid
CID 54203643
3-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 61000945
2-[(Dimethylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 80996003
(2S)-2-methyl-3-(trifluoroacetamido)propanoic acid
CID 88707297
2,2-Difluoro-3-(2-methylpropanoylamino)propanoic acid
CID 171594308
2-Methyl-3-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55007617
2-Methyl-3-[methyl-[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009614
3-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid
CID 55009996

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid (CID 62826468) is 3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)CC(F)(F)F.
What is the InChIKey of 3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid?
The InChIKey is QAJZCERQEIYFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-3-13(5-6(2)8(15)16)7(14)4-9(10,11)12/h6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid?
3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62826468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).