methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate

C8H14F3NO2 — CID 60891762

IUPACmethyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate
SMILESCOC(=O)CC(C)N(C)CC(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-6(4-7(13)14-3)12(2)5-8(9,10)11/h6H,4-5H2,1-3H3
InChIKeyJHCSTYJDPUFPDJ-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.43
Rot. Bonds4

About methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate

methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate (PubChem CID 60891762) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate
PubChem CID60891762
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Namemethyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate
SMILESCOC(=O)CC(C)N(C)CC(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-6(4-7(13)14-3)12(2)5-8(9,10)11/h6H,4-5H2,1-3H3
InChIKeyJHCSTYJDPUFPDJ-UHFFFAOYSA-N
XLogP1.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-(diethylamino)-2,3,3-trifluoropropanoate
CID 134893756
N-Methyl-beta-aminobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 85914357
Methyl 3-(diethylamino)butanoate
CID 118094
3-Azetidinecarboxylic acid, 1-(2,2,2-trifluoro-1-methylethyl)-, methyl ester
CID 67321112
Methyl 3-(ethylamino)-4,4,4-trifluorobutanoate
CID 88589086
Methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate
CID 123470006
Methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate
CID 140629531
Methyl 4,4,4-trifluoro-3-(propan-2-ylamino)butanoate
CID 140629543
methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate
CID 169193993
Methyl 3-(2,2,2-trifluoroethylamino)butanoate
CID 43536808
Ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate
CID 53419041
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 55124058

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate?
The IUPAC name of methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate (CID 60891762) is methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate.
What is the SMILES notation for methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate?
The canonical SMILES for methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate is COC(=O)CC(C)N(C)CC(F)(F)F.
What is the InChIKey of methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate?
The InChIKey is JHCSTYJDPUFPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-6(4-7(13)14-3)12(2)5-8(9,10)11/h6H,4-5H2,1-3H3.
What are the key properties of methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate?
methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate has a molecular weight of 213.20 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate is sourced from PubChem (CID 60891762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).