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

C5H5ClF2N4O — CID 107047437

IUPAC1-chloro-1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one
SMILESCn1nnc(CC(=O)C(F)(F)Cl)n1
InChIInChI=1S/C5H5ClF2N4O/c1-12-10-4(9-11-12)2-3(13)5(6,7)8/h2H2,1H3
InChIKeyGZEHZIFKNLMXFQ-UHFFFAOYSA-N
MW210.57 g/mol
LogP0.15
Rot. Bonds3

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

1-chloro-1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one (PubChem CID 107047437) has the molecular formula C5H5ClF2N4O and a molecular weight of 210.57 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one
PubChem CID107047437
Molecular FormulaC5H5ClF2N4O
Molecular Weight210.57 g/mol
Exact Mass210.01
IUPAC Name1-chloro-1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one
SMILESCn1nnc(CC(=O)C(F)(F)Cl)n1
InChIInChI=1S/C5H5ClF2N4O/c1-12-10-4(9-11-12)2-3(13)5(6,7)8/h2H2,1H3
InChIKeyGZEHZIFKNLMXFQ-UHFFFAOYSA-N
XLogP0.15
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.57
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one?
The IUPAC name of 1-chloro-1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one (CID 107047437) is 1-chloro-1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one.
What is the SMILES notation for 1-chloro-1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one?
The canonical SMILES for 1-chloro-1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one is Cn1nnc(CC(=O)C(F)(F)Cl)n1.
What is the InChIKey of 1-chloro-1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one?
The InChIKey is GZEHZIFKNLMXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF2N4O/c1-12-10-4(9-11-12)2-3(13)5(6,7)8/h2H2,1H3.
What are the key properties of 1-chloro-1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one?
1-chloro-1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one has a molecular weight of 210.57 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one is sourced from PubChem (CID 107047437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).