methyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate

C8H12F3NO3 — CID 15006643

IUPACmethyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate
SMILESCOC(=O)C(C)(CC(F)(F)F)NC(C)=O
InChIInChI=1S/C8H12F3NO3/c1-5(13)12-7(2,6(14)15-3)4-8(9,10)11/h4H2,1-3H3,(H,12,13)
InChIKeyTYFWNHSIBGJPQI-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.01
Rot. Bonds3

About methyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate

methyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate (PubChem CID 15006643) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is methyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate
PubChem CID15006643
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Namemethyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate
SMILESCOC(=O)C(C)(CC(F)(F)F)NC(C)=O
InChIInChI=1S/C8H12F3NO3/c1-5(13)12-7(2,6(14)15-3)4-8(9,10)11/h4H2,1-3H3,(H,12,13)
InChIKeyTYFWNHSIBGJPQI-UHFFFAOYSA-N
XLogP1.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ctk4C4913
CID 10656890
N-trifluoroacetyl-isovaline
CID 129724088
Butyl N-(trifluoroacetyl)-alpha-aminoisobutyrate
CID 527836
N-trifluoroacetyl-isovaline n-propyl ester
CID 13797711
2-Ethyl-2-((2,2,2-trifluoroacetyl)amino)butanoic acid
CID 79807087
cis-methyl (1S,2S)-1-acetamido-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 101861371
trans-methyl (1S,2R)-1-acetamido-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 101861372
N-pentafluoropropionyl-dl-isovaline (+)-3-methyl-2-butyl ester
CID 129724082
Methyl 2-acetamido-4,4-difluoro-2-methylbutanoate
CID 138973715
Hexan-2-yl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 597707
Pentan-2-yl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 597708
Butan-2-yl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 597710

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate?
The IUPAC name of methyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate (CID 15006643) is methyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate.
What is the SMILES notation for methyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate?
The canonical SMILES for methyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate is COC(=O)C(C)(CC(F)(F)F)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate?
The InChIKey is TYFWNHSIBGJPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-5(13)12-7(2,6(14)15-3)4-8(9,10)11/h4H2,1-3H3,(H,12,13).
What are the key properties of methyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate?
methyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate has a molecular weight of 227.18 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate is sourced from PubChem (CID 15006643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).