ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate

C9H14F3NO2 — CID 167467952

IUPACethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate
SMILESCCOC(=O)C1CN(CCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO2/c1-2-15-8(14)7-5-13(6-7)4-3-9(10,11)12/h7H,2-6H2,1H3
InChIKeyHAXPMVNVWAZRRK-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.43
Rot. Bonds4

About ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate

ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate (PubChem CID 167467952) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate
PubChem CID167467952
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Nameethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate
SMILESCCOC(=O)C1CN(CCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO2/c1-2-15-8(14)7-5-13(6-7)4-3-9(10,11)12/h7H,2-6H2,1H3
InChIKeyHAXPMVNVWAZRRK-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Azetidinepropanoic acid, ethyl ester
CID 82181
2,2,2-Trifluoroethyl 3-(dibutylamino)propanoate
CID 59203953
2,2,2-Trifluoroethyl 3-(dipropylamino)propanoate
CID 59204021
2,2,3,3,3-Pentafluoropropyl 3-(diethylamino)propanoate
CID 59204036
2,2,2-Trifluoroethyl 3-(diethylamino)propanoate
CID 59204042
2,2,3,3,3-Pentafluoropropyl 3-(dipropylamino)propanoate
CID 59204122
3-Azetidinecarboxylic acid, 1-(2,2,2-trifluoro-1-methylethyl)-, methyl ester
CID 67321112
2,2,3-Trifluoropropyl 3-(dibutylamino)propanoate
CID 140525709
Ethyl 1-(2,2,2-trifluoroacetyl)oxyazetidine-3-carboxylate
CID 146314109
Ethyl 3-(3,3-difluoroazetidin-1-yl)propanoate
CID 153593741
Ethyl 1-(2,3,3-trifluoropropyl)azetidine-3-carboxylate
CID 175567747
Ethyl 3-fluoro-1-methylazetidine-3-carboxylate
CID 177038256

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate?
The IUPAC name of ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate (CID 167467952) is ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate is CCOC(=O)C1CN(CCC(F)(F)F)C1.
What is the InChIKey of ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate?
The InChIKey is HAXPMVNVWAZRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-2-15-8(14)7-5-13(6-7)4-3-9(10,11)12/h7H,2-6H2,1H3.
What are the key properties of ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate?
ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate has a molecular weight of 225.21 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 ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate is sourced from PubChem (CID 167467952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).