5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole

C17H13BrF2N4 — CID 14423941

IUPAC5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole
SMILESCn1nnnc1C(CBr)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H13BrF2N4/c1-24-17(21-22-23-24)15(10-18)16(11-2-6-13(19)7-3-11)12-4-8-14(20)9-5-12/h2-9H,10H2,1H3
InChIKeyORZWCZCPJQGKQA-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.84
Rot. Bonds4

About 5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole

5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole (PubChem CID 14423941) has the molecular formula C17H13BrF2N4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole
PubChem CID14423941
Molecular FormulaC17H13BrF2N4
Molecular Weight391.22 g/mol
Exact Mass390.03
IUPAC Name5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole
SMILESCn1nnnc1C(CBr)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H13BrF2N4/c1-24-17(21-22-23-24)15(10-18)16(11-2-6-13(19)7-3-11)12-4-8-14(20)9-5-12/h2-9H,10H2,1H3
InChIKeyORZWCZCPJQGKQA-UHFFFAOYSA-N
XLogP3.84
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole?
The IUPAC name of 5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole (CID 14423941) is 5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole.
What is the SMILES notation for 5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole?
The canonical SMILES for 5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole is Cn1nnnc1C(CBr)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole?
The InChIKey is ORZWCZCPJQGKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2N4/c1-24-17(21-22-23-24)15(10-18)16(11-2-6-13(19)7-3-11)12-4-8-14(20)9-5-12/h2-9H,10H2,1H3.
What are the key properties of 5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole?
5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole has a molecular weight of 391.22 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole is sourced from PubChem (CID 14423941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).