1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one

C5H6F2N4O — CID 107047434

IUPAC1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one
SMILESCn1nnc(CC(=O)C(F)F)n1
InChIInChI=1S/C5H6F2N4O/c1-11-9-4(8-10-11)2-3(12)5(6)7/h5H,2H2,1H3
InChIKeyKPRUNGXULSAJHA-UHFFFAOYSA-N
MW176.13 g/mol
LogP-0.41
Rot. Bonds3

About 1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one

1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one (PubChem CID 107047434) has the molecular formula C5H6F2N4O and a molecular weight of 176.13 g/mol. Its IUPAC name is 1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one
PubChem CID107047434
Molecular FormulaC5H6F2N4O
Molecular Weight176.13 g/mol
Exact Mass176.05
IUPAC Name1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one
SMILESCn1nnc(CC(=O)C(F)F)n1
InChIInChI=1S/C5H6F2N4O/c1-11-9-4(8-10-11)2-3(12)5(6)7/h5H,2H2,1H3
InChIKeyKPRUNGXULSAJHA-UHFFFAOYSA-N
XLogP-0.41
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one?
The IUPAC name of 1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one (CID 107047434) is 1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one.
What is the SMILES notation for 1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one?
The canonical SMILES for 1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one is Cn1nnc(CC(=O)C(F)F)n1.
What is the InChIKey of 1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one?
The InChIKey is KPRUNGXULSAJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N4O/c1-11-9-4(8-10-11)2-3(12)5(6)7/h5H,2H2,1H3.
What are the key properties of 1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one?
1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one has a molecular weight of 176.13 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one is sourced from PubChem (CID 107047434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).