3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal

C17H12F2N4O — CID 14539527

IUPAC3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal
SMILESCn1nnnc1C(C=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H12F2N4O/c1-23-17(20-21-22-23)15(10-24)16(11-2-6-13(18)7-3-11)12-4-8-14(19)9-5-12/h2-10H,1H3
InChIKeyIBZBXKKSBMPSJO-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.65
Rot. Bonds4

About 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal

3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal (PubChem CID 14539527) has the molecular formula C17H12F2N4O and a molecular weight of 326.31 g/mol. Its IUPAC name is 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal.

Molecular Properties

Compound Name3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal
PubChem CID14539527
Molecular FormulaC17H12F2N4O
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal
SMILESCn1nnnc1C(C=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H12F2N4O/c1-23-17(20-21-22-23)15(10-24)16(11-2-6-13(18)7-3-11)12-4-8-14(19)9-5-12/h2-10H,1H3
InChIKeyIBZBXKKSBMPSJO-UHFFFAOYSA-N
XLogP2.65
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
The IUPAC name of 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal (CID 14539527) is 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal.
What is the SMILES notation for 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
The canonical SMILES for 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal is Cn1nnnc1C(C=O)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
The InChIKey is IBZBXKKSBMPSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O/c1-23-17(20-21-22-23)15(10-24)16(11-2-6-13(18)7-3-11)12-4-8-14(19)9-5-12/h2-10H,1H3.
What are the key properties of 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal has a molecular weight of 326.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal is sourced from PubChem (CID 14539527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).