ethyl 4,4,4-trifluoro-3-(methylamino)butanoate

C7H12F3NO2 — CID 11287099

IUPACethyl 4,4,4-trifluoro-3-(methylamino)butanoate
SMILESCCOC(=O)CC(NC)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h5,11H,3-4H2,1-2H3
InChIKeyJITCSDVIMLVQBA-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.09
Rot. Bonds4

About ethyl 4,4,4-trifluoro-3-(methylamino)butanoate

ethyl 4,4,4-trifluoro-3-(methylamino)butanoate (PubChem CID 11287099) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-(methylamino)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-(methylamino)butanoate
PubChem CID11287099
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Nameethyl 4,4,4-trifluoro-3-(methylamino)butanoate
SMILESCCOC(=O)CC(NC)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h5,11H,3-4H2,1-2H3
InChIKeyJITCSDVIMLVQBA-UHFFFAOYSA-N
XLogP1.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-(methylamino)butanoate
CID 10396954
ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate
CID 10847376
Ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
Methyl 3-amino-4,4,4-trifluorobutanoate
CID 10855938
Methyl 3-amino-4,4,4-trifluorobutyrate hydrochloride
CID 44717682
Ethyl 3-amino-4,4-difluorobutanoate hydrochloride
CID 86738809
methyl (3R)-3-(methylamino)butanoate hydrochloride
CID 134280565
ethyl (3S)-3-amino-4,4,4-trifluorobutanoate
CID 7021545
Ethyl 3-(propylamino)butanoate
CID 242423
Ethyl 2,2-difluoro-3-(methylamino)propanoate hydrochloride
CID 86222877
Ethyl 4,4-difluoro-3-(methylamino)butanoate
CID 137935445
Ethyl 3-(methylamino)butanoate hydrochloride
CID 165655041

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-(methylamino)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-(methylamino)butanoate (CID 11287099) is ethyl 4,4,4-trifluoro-3-(methylamino)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-(methylamino)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-(methylamino)butanoate is CCOC(=O)CC(NC)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-(methylamino)butanoate?
The InChIKey is JITCSDVIMLVQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h5,11H,3-4H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-(methylamino)butanoate?
ethyl 4,4,4-trifluoro-3-(methylamino)butanoate has a molecular weight of 199.17 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-(methylamino)butanoate is sourced from PubChem (CID 11287099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).