2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid

C9H14F3NO3 — CID 60829896

IUPAC2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-3-6(2)13(5-8(15)16)7(14)4-9(10,11)12/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyKPEHKUYWPSUBDD-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.65
Rot. Bonds5

About 2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid

2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid (PubChem CID 60829896) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid
PubChem CID60829896
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-3-6(2)13(5-8(15)16)7(14)4-9(10,11)12/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyKPEHKUYWPSUBDD-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-trifluoroacetyl-2-propyl sarcosine
CID 129691908
N-Acetyl-N-methyl-L-alanine
CID 13094160
2-[2-Oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 23539839
2-Oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 61607477
2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 62626751
(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid
CID 87382971
2-[Tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]acetic acid
CID 88326978
2-[2,2-Difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid
CID 88606822
2-[2,2-Difluorobutanoyl(methyl)amino]acetic acid
CID 88907353
(2S)-2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 94520530
Carboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 130266503
(2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid
CID 134423882

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid (CID 60829896) is 2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CC(F)(F)F.
What is the InChIKey of 2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid?
The InChIKey is KPEHKUYWPSUBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-3-6(2)13(5-8(15)16)7(14)4-9(10,11)12/h6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid?
2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid has a molecular weight of 241.21 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid is sourced from PubChem (CID 60829896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).