4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate

C8H10F2N4O2 — CID 163220391

IUPAC4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate
SMILESCc1nnn(CC(=O)OCCC=C(F)F)n1
InChIInChI=1S/C8H10F2N4O2/c1-6-11-13-14(12-6)5-8(15)16-4-2-3-7(9)10/h3H,2,4-5H2,1H3
InChIKeyXSCGVYISGMHZPB-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.70
Rot. Bonds5

About 4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate

4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate (PubChem CID 163220391) has the molecular formula C8H10F2N4O2 and a molecular weight of 232.19 g/mol. Its IUPAC name is 4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate.

Molecular Properties

Compound Name4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate
PubChem CID163220391
Molecular FormulaC8H10F2N4O2
Molecular Weight232.19 g/mol
Exact Mass232.08
IUPAC Name4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate
SMILESCc1nnn(CC(=O)OCCC=C(F)F)n1
InChIInChI=1S/C8H10F2N4O2/c1-6-11-13-14(12-6)5-8(15)16-4-2-3-7(9)10/h3H,2,4-5H2,1H3
InChIKeyXSCGVYISGMHZPB-UHFFFAOYSA-N
XLogP0.70
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate?
The IUPAC name of 4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate (CID 163220391) is 4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate.
What is the SMILES notation for 4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate?
The canonical SMILES for 4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate is Cc1nnn(CC(=O)OCCC=C(F)F)n1.
What is the InChIKey of 4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate?
The InChIKey is XSCGVYISGMHZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N4O2/c1-6-11-13-14(12-6)5-8(15)16-4-2-3-7(9)10/h3H,2,4-5H2,1H3.
What are the key properties of 4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate?
4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate has a molecular weight of 232.19 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate is sourced from PubChem (CID 163220391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).