2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one

C5H6F2N4O — CID 127004623

IUPAC2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one
SMILESCn1nnc(C(=O)C(C)(F)F)n1
InChIInChI=1S/C5H6F2N4O/c1-5(6,7)3(12)4-8-10-11(2)9-4/h1-2H3
InChIKeyJNJXYNLJPYHYPJ-UHFFFAOYSA-N
MW176.13 g/mol
LogP0.05
Rot. Bonds2

About 2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one

2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one (PubChem CID 127004623) has the molecular formula C5H6F2N4O and a molecular weight of 176.13 g/mol. Its IUPAC name is 2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one
PubChem CID127004623
Molecular FormulaC5H6F2N4O
Molecular Weight176.13 g/mol
Exact Mass176.05
IUPAC Name2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one
SMILESCn1nnc(C(=O)C(C)(F)F)n1
InChIInChI=1S/C5H6F2N4O/c1-5(6,7)3(12)4-8-10-11(2)9-4/h1-2H3
InChIKeyJNJXYNLJPYHYPJ-UHFFFAOYSA-N
XLogP0.05
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one?
The IUPAC name of 2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one (CID 127004623) is 2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one.
What is the SMILES notation for 2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one?
The canonical SMILES for 2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one is Cn1nnc(C(=O)C(C)(F)F)n1.
What is the InChIKey of 2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one?
The InChIKey is JNJXYNLJPYHYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N4O/c1-5(6,7)3(12)4-8-10-11(2)9-4/h1-2H3.
What are the key properties of 2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one?
2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one has a molecular weight of 176.13 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(2-methyltetrazol-5-yl)propan-1-one is sourced from PubChem (CID 127004623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).