ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate

C9H14F3NO2 — CID 53419041

IUPACethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(N1CCC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-2-15-8(14)6-7(9(10,11)12)13-4-3-5-13/h7H,2-6H2,1H3
InChIKeyYSYHOFBFSDWDKX-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.58
Rot. Bonds4

About ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate

ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate (PubChem CID 53419041) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate
PubChem CID53419041
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Nameethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(N1CCC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-2-15-8(14)6-7(9(10,11)12)13-4-3-5-13/h7H,2-6H2,1H3
InChIKeyYSYHOFBFSDWDKX-UHFFFAOYSA-N
XLogP1.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Azetidinecarboxylic acid, 1-(2,2,2-trifluoro-1-methylethyl)-, methyl ester
CID 67321112
Methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate
CID 123470006
Methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate
CID 140629531
Ethyl 3-(3,3-difluoroazetidin-1-yl)propanoate
CID 153593741
Ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate
CID 167467952
methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate
CID 169193993
Ethyl 1-(2,3,3-trifluoropropyl)azetidine-3-carboxylate
CID 175567747
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 55124058
Ethyl N-methyl-N-(2,2,2-trifluoroethyl)-beta-alaninate
CID 60890624
Methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate
CID 60891762
Methyl 3-[propyl(2,2,2-trifluoroethyl)amino]butanoate
CID 61604922
Methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]butanoate
CID 61605064

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate (CID 53419041) is ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate is CCOC(=O)CC(N1CCC1)C(F)(F)F.
What is the InChIKey of ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate?
The InChIKey is YSYHOFBFSDWDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-2-15-8(14)6-7(9(10,11)12)13-4-3-5-13/h7H,2-6H2,1H3.
What are the key properties of ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate?
ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate has a molecular weight of 225.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 53419041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).