3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride

C5H7ClF3NO2 — CID 118798165

IUPAC3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(C(F)(F)F)CNC1
InChIInChI=1S/C5H6F3NO2.ClH/c6-5(7,8)4(3(10)11)1-9-2-4;/h9H,1-2H2,(H,10,11);1H
InChIKeyQGOBTPKHNHAESV-UHFFFAOYSA-N
MW205.56 g/mol
LogP0.64
Rot. Bonds1

About 3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride

3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride (PubChem CID 118798165) has the molecular formula C5H7ClF3NO2 and a molecular weight of 205.56 g/mol. Its IUPAC name is 3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride
PubChem CID118798165
Molecular FormulaC5H7ClF3NO2
Molecular Weight205.56 g/mol
Exact Mass205.01
IUPAC Name3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(C(F)(F)F)CNC1
InChIInChI=1S/C5H6F3NO2.ClH/c6-5(7,8)4(3(10)11)1-9-2-4;/h9H,1-2H2,(H,10,11);1H
InChIKeyQGOBTPKHNHAESV-UHFFFAOYSA-N
XLogP0.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.56
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride (CID 118798165) is 3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1(C(F)(F)F)CNC1.
What is the InChIKey of 3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride?
The InChIKey is QGOBTPKHNHAESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO2.ClH/c6-5(7,8)4(3(10)11)1-9-2-4;/h9H,1-2H2,(H,10,11);1H.
What are the key properties of 3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride?
3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride has a molecular weight of 205.56 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)azetidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 118798165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).