butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate

C8H14F3NO2 — CID 79798085

IUPACbutyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-3-4-5-14-6(13)7(2,12)8(9,10)11/h3-5,12H2,1-2H3
InChIKeyMTLSZKPVXHMIKL-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.61
Rot. Bonds4

About butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate

butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 79798085) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Namebutyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
PubChem CID79798085
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Namebutyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-3-4-5-14-6(13)7(2,12)8(9,10)11/h3-5,12H2,1-2H3
InChIKeyMTLSZKPVXHMIKL-UHFFFAOYSA-N
XLogP1.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 11117391
butyl 2-amino-3-hydroxy-2-methylpropanoate
CID 91407475
pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59126240
1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762113
butyl 2-iodo-2-methylpropanoate
CID 87865989
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
butyl 2-ethyl-2,3,3-trimethylpentanoate
CID 166864152
butyl (3R)-3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate
CID 151232274
dihexyl 2,2-difluoropropanedioate
CID 154336764
tricosyl 2,2,2-trifluoroacetate
CID 14574257
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
tetracosyl 2,2,2-trifluoroacetate
CID 91692950

Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate (CID 79798085) is butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate is CCCCOC(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is MTLSZKPVXHMIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-3-4-5-14-6(13)7(2,12)8(9,10)11/h3-5,12H2,1-2H3.
What are the key properties of butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate?
butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 213.20 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 79798085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).