methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate

C14H18F3NO2 — CID 79008502

IUPACmethyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCCC(Cc1ccccc1)(NCC(F)(F)F)C(=O)OC
InChIInChI=1S/C14H18F3NO2/c1-3-13(12(19)20-2,18-10-14(15,16)17)9-11-7-5-4-6-8-11/h4-8,18H,3,9-10H2,1-2H3
InChIKeyPQJAWPJCJDUETI-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.70
Rot. Bonds6

About methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate

methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate (PubChem CID 79008502) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate
PubChem CID79008502
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Namemethyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCCC(Cc1ccccc1)(NCC(F)(F)F)C(=O)OC
InChIInChI=1S/C14H18F3NO2/c1-3-13(12(19)20-2,18-10-14(15,16)17)9-11-7-5-4-6-8-11/h4-8,18H,3,9-10H2,1-2H3
InChIKeyPQJAWPJCJDUETI-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate
CID 45141206
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 10922854
2-benzyl-2-(cyclopropylmethylamino)butanoic acid
CID 79008033
methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate
CID 103464928
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
2-benzyl-2-(ethylamino)-3-phenylpropanoic acid
CID 43753784
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile
CID 79008436

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate?
The IUPAC name of methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate (CID 79008502) is methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate.
What is the SMILES notation for methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate?
The canonical SMILES for methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate is CCC(Cc1ccccc1)(NCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate?
The InChIKey is PQJAWPJCJDUETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-3-13(12(19)20-2,18-10-14(15,16)17)9-11-7-5-4-6-8-11/h4-8,18H,3,9-10H2,1-2H3.
What are the key properties of methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate?
methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate has a molecular weight of 289.30 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate is sourced from PubChem (CID 79008502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).