methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate

C7H12F3NO2 — CID 123470006

IUPACmethyl 3-(dimethylamino)-4,4,4-trifluorobutanoate
SMILESCOC(=O)CC(N(C)C)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-11(2)5(7(8,9)10)4-6(12)13-3/h5H,4H2,1-3H3
InChIKeyGLQBMATVGPLSBJ-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.04
Rot. Bonds3

About methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate

methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate (PubChem CID 123470006) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)-4,4,4-trifluorobutanoate
PubChem CID123470006
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Namemethyl 3-(dimethylamino)-4,4,4-trifluorobutanoate
SMILESCOC(=O)CC(N(C)C)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-11(2)5(7(8,9)10)4-6(12)13-3/h5H,4H2,1-3H3
InChIKeyGLQBMATVGPLSBJ-UHFFFAOYSA-N
XLogP1.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-(diethylamino)-2,3,3-trifluoropropanoate
CID 134893756
Methyl 3-[bis(trifluoromethyl)amino]propanoate
CID 57920855
2,2,2-Trifluoroethyl 3-(dimethylamino)propanoate
CID 59204133
Methyl 4,4,4-trifluoro-3-(methylamino)butanoate
CID 123729088
Methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate
CID 140629531
Methyl 4,4-difluoro-3-(methylamino)butanoate
CID 165892208
methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate
CID 169193993
3-(Dimethylamino)-4,4,4-trifluorobutanoic acid
CID 46864100
Ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate
CID 53419041
3-[Methyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60891395
Methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate
CID 60891762
Methyl 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60892739

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate?
The IUPAC name of methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate (CID 123470006) is methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate.
What is the SMILES notation for methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate?
The canonical SMILES for methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate is COC(=O)CC(N(C)C)C(F)(F)F.
What is the InChIKey of methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate?
The InChIKey is GLQBMATVGPLSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-11(2)5(7(8,9)10)4-6(12)13-3/h5H,4H2,1-3H3.
What are the key properties of methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate?
methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate has a molecular weight of 199.17 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 123470006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).