sodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate

C6H7F3NNaO2 — CID 134498602

IUPACsodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate
SMILESO=C([O-])C1CN(CC(F)(F)F)C1.[Na+]
InChIInChI=1S/C6H8F3NO2.Na/c7-6(8,9)3-10-1-4(2-10)5(11)12;/h4H,1-3H2,(H,11,12);/q;+1/p-1
InChIKeyXVVBGOYXKQEZBM-UHFFFAOYSA-M
MW205.11 g/mol
LogP-3.77
Rot. Bonds2

About sodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate

sodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate (PubChem CID 134498602) has the molecular formula C6H7F3NNaO2 and a molecular weight of 205.11 g/mol. Its IUPAC name is sodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate.

Molecular Properties

Compound Namesodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate
PubChem CID134498602
Molecular FormulaC6H7F3NNaO2
Molecular Weight205.11 g/mol
Exact Mass205.03
IUPAC Namesodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate
SMILESO=C([O-])C1CN(CC(F)(F)F)C1.[Na+]
InChIInChI=1S/C6H8F3NO2.Na/c7-6(8,9)3-10-1-4(2-10)5(11)12;/h4H,1-3H2,(H,11,12);/q;+1/p-1
InChIKeyXVVBGOYXKQEZBM-UHFFFAOYSA-M
XLogP-3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.11
LogP ≤ 5-3.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2,2-Trifluoroethyl)azetidine-3-carboxylic acid
CID 64260693
Potassium 1-(2,2-difluoroethyl)azetidine-3-carboxylate
CID 86775711
Sodium 1-(2-fluoroethyl)azetidine-3-carboxylate
CID 134498595
Lithium(1+) 1-(2,2-difluoroethyl)azetidine-3-carboxylate
CID 170912962
1-(2,2-Difluoroethyl)azetidine-3-carboxylic acid
CID 64258950
1-(3,3,3-Trifluoropropyl)azetidine-3-carboxylic acid
CID 64566941
Sodium;[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methanone;hydroxide
CID 153455791
1-(1,2,2-Trifluoroethyl)azetidine-3-carboxylic acid
CID 175559340
1-(2,3,3-Trifluoropropyl)azetidine-3-carboxylic acid
CID 175567673
1-(3,3-Difluoropropyl)azetidine-3-carboxylic acid
CID 84656753
1-(2,2-Difluoropropyl)azetidine-3-carboxylic acid
CID 84656755
2-(Azetidin-1-ylmethyl)-3,3,3-trifluoropropanoic acid
CID 84720814

Frequently Asked Questions

What is the IUPAC name of sodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate?
The IUPAC name of sodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate (CID 134498602) is sodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate.
What is the SMILES notation for sodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate?
The canonical SMILES for sodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate is O=C([O-])C1CN(CC(F)(F)F)C1.[Na+].
What is the InChIKey of sodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate?
The InChIKey is XVVBGOYXKQEZBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8F3NO2.Na/c7-6(8,9)3-10-1-4(2-10)5(11)12;/h4H,1-3H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate?
sodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate has a molecular weight of 205.11 g/mol, XLogP of -3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2,2,2-trifluoroethyl)azetidine-3-carboxylate is sourced from PubChem (CID 134498602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).