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

C6H10F3NO2 — CID 123729088

IUPACmethyl 4,4,4-trifluoro-3-(methylamino)butanoate
SMILESCNC(CC(=O)OC)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-10-4(6(7,8)9)3-5(11)12-2/h4,10H,3H2,1-2H3
InChIKeyJIWQNJXCWNOPBG-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.70
Rot. Bonds3

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

methyl 4,4,4-trifluoro-3-(methylamino)butanoate (PubChem CID 123729088) has the molecular formula C6H10F3NO2 and a molecular weight of 185.14 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-(methylamino)butanoate
PubChem CID123729088
Molecular FormulaC6H10F3NO2
Molecular Weight185.14 g/mol
Exact Mass185.07
IUPAC Namemethyl 4,4,4-trifluoro-3-(methylamino)butanoate
SMILESCNC(CC(=O)OC)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-10-4(6(7,8)9)3-5(11)12-2/h4,10H,3H2,1-2H3
InChIKeyJIWQNJXCWNOPBG-UHFFFAOYSA-N
XLogP0.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-(methylamino)butanoate
CID 10396954
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
Methyl 3-[(2,2,2-trifluoroethyl)amino]propanoate hydrochloride
CID 75481303
Ethyl 4,4-difluoro-3-(methylamino)butanoate
CID 137935445
Methyl2,2-difluoro-3-(methylamino)propanoatehydrochloride
CID 155943463
methyl (3S)-3-amino-4,4,4-trifluorobutanoate hydrochloride
CID 165829748
methyl (3S)-3-(methylamino)butanoate
CID 58782001

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-(methylamino)butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-(methylamino)butanoate (CID 123729088) is methyl 4,4,4-trifluoro-3-(methylamino)butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-(methylamino)butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-(methylamino)butanoate is CNC(CC(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-(methylamino)butanoate?
The InChIKey is JIWQNJXCWNOPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2/c1-10-4(6(7,8)9)3-5(11)12-2/h4,10H,3H2,1-2H3.
What are the key properties of methyl 4,4,4-trifluoro-3-(methylamino)butanoate?
methyl 4,4,4-trifluoro-3-(methylamino)butanoate has a molecular weight of 185.14 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-(methylamino)butanoate is sourced from PubChem (CID 123729088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).