3-(trifluoromethyl)azetidin-1-ium-3-ol chloride

C4H7ClF3NO — CID 119087095

IUPAC3-(trifluoromethyl)azetidin-1-ium-3-ol chloride
SMILESOC1(C(F)(F)F)C[NH2+]C1.[Cl-]
InChIInChI=1S/C4H6F3NO.ClH/c5-4(6,7)3(9)1-8-2-3;/h8-9H,1-2H2;1H
InChIKeyBWGPIPWVIWINLD-UHFFFAOYSA-N
MW177.55 g/mol
LogP-4.14
Rot. Bonds

About 3-(trifluoromethyl)azetidin-1-ium-3-ol chloride

3-(trifluoromethyl)azetidin-1-ium-3-ol chloride (PubChem CID 119087095) has the molecular formula C4H7ClF3NO and a molecular weight of 177.55 g/mol. Its IUPAC name is 3-(trifluoromethyl)azetidin-1-ium-3-ol chloride.

Molecular Properties

Compound Name3-(trifluoromethyl)azetidin-1-ium-3-ol chloride
PubChem CID119087095
Molecular FormulaC4H7ClF3NO
Molecular Weight177.55 g/mol
Exact Mass177.02
IUPAC Name3-(trifluoromethyl)azetidin-1-ium-3-ol chloride
SMILESOC1(C(F)(F)F)C[NH2+]C1.[Cl-]
InChIInChI=1S/C4H6F3NO.ClH/c5-4(6,7)3(9)1-8-2-3;/h8-9H,1-2H2;1H
InChIKeyBWGPIPWVIWINLD-UHFFFAOYSA-N
XLogP-4.14
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.55
LogP ≤ 5-4.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)azetidin-1-ium-3-ol chloride?
The IUPAC name of 3-(trifluoromethyl)azetidin-1-ium-3-ol chloride (CID 119087095) is 3-(trifluoromethyl)azetidin-1-ium-3-ol chloride.
What is the SMILES notation for 3-(trifluoromethyl)azetidin-1-ium-3-ol chloride?
The canonical SMILES for 3-(trifluoromethyl)azetidin-1-ium-3-ol chloride is OC1(C(F)(F)F)C[NH2+]C1.[Cl-].
What is the InChIKey of 3-(trifluoromethyl)azetidin-1-ium-3-ol chloride?
The InChIKey is BWGPIPWVIWINLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3NO.ClH/c5-4(6,7)3(9)1-8-2-3;/h8-9H,1-2H2;1H.
What are the key properties of 3-(trifluoromethyl)azetidin-1-ium-3-ol chloride?
3-(trifluoromethyl)azetidin-1-ium-3-ol chloride has a molecular weight of 177.55 g/mol, XLogP of -4.14, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)azetidin-1-ium-3-ol chloride is sourced from PubChem (CID 119087095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).