[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride

C6H9ClF2N4 — CID 140877030

IUPAC[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride
SMILES[Cl-].[NH3+]C1(c2cn[nH]n2)CC(F)(F)C1
InChIInChI=1S/C6H8F2N4.ClH/c7-6(8)2-5(9,3-6)4-1-10-12-11-4;/h1H,2-3,9H2,(H,10,11,12);1H
InChIKeyHMGQHGARSGWSCJ-UHFFFAOYSA-N
MW210.61 g/mol
LogP-3.33
Rot. Bonds1

About [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride

[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride (PubChem CID 140877030) has the molecular formula C6H9ClF2N4 and a molecular weight of 210.61 g/mol. Its IUPAC name is [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride.

Molecular Properties

Compound Name[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride
PubChem CID140877030
Molecular FormulaC6H9ClF2N4
Molecular Weight210.61 g/mol
Exact Mass210.05
IUPAC Name[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride
SMILES[Cl-].[NH3+]C1(c2cn[nH]n2)CC(F)(F)C1
InChIInChI=1S/C6H8F2N4.ClH/c7-6(8)2-5(9,3-6)4-1-10-12-11-4;/h1H,2-3,9H2,(H,10,11,12);1H
InChIKeyHMGQHGARSGWSCJ-UHFFFAOYSA-N
XLogP-3.33
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.61
LogP ≤ 5-3.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride?
The IUPAC name of [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride (CID 140877030) is [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride.
What is the SMILES notation for [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride?
The canonical SMILES for [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride is [Cl-].[NH3+]C1(c2cn[nH]n2)CC(F)(F)C1.
What is the InChIKey of [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride?
The InChIKey is HMGQHGARSGWSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N4.ClH/c7-6(8)2-5(9,3-6)4-1-10-12-11-4;/h1H,2-3,9H2,(H,10,11,12);1H.
What are the key properties of [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride?
[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride has a molecular weight of 210.61 g/mol, XLogP of -3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium chloride is sourced from PubChem (CID 140877030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).