3,3-bis(4-fluorophenyl)-2-(2-propan-2-yltetrazol-5-yl)prop-2-enal

C19H16F2N4O — CID 14723874

IUPAC3,3-bis(4-fluorophenyl)-2-(2-propan-2-yltetrazol-5-yl)prop-2-enal
SMILESCC(C)n1nnc(C(C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIInChI=1S/C19H16F2N4O/c1-12(2)25-23-19(22-24-25)17(11-26)18(13-3-7-15(20)8-4-13)14-5-9-16(21)10-6-14/h3-12H,1-2H3
InChIKeySISBVHPDPISHON-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.69
Rot. Bonds5

About 3,3-bis(4-fluorophenyl)-2-(2-propan-2-yltetrazol-5-yl)prop-2-enal

3,3-bis(4-fluorophenyl)-2-(2-propan-2-yltetrazol-5-yl)prop-2-enal (PubChem CID 14723874) has the molecular formula C19H16F2N4O and a molecular weight of 354.36 g/mol. Its IUPAC name is 3,3-bis(4-fluorophenyl)-2-(2-propan-2-yltetrazol-5-yl)prop-2-enal.

Molecular Properties

Compound Name3,3-bis(4-fluorophenyl)-2-(2-propan-2-yltetrazol-5-yl)prop-2-enal
PubChem CID14723874
Molecular FormulaC19H16F2N4O
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Name3,3-bis(4-fluorophenyl)-2-(2-propan-2-yltetrazol-5-yl)prop-2-enal
SMILESCC(C)n1nnc(C(C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIInChI=1S/C19H16F2N4O/c1-12(2)25-23-19(22-24-25)17(11-26)18(13-3-7-15(20)8-4-13)14-5-9-16(21)10-6-14/h3-12H,1-2H3
InChIKeySISBVHPDPISHON-UHFFFAOYSA-N
XLogP3.69
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.69
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-(2-propan-2-yltetrazol-5-yl)prop-2-enal?
The IUPAC name of 3,3-bis(4-fluorophenyl)-2-(2-propan-2-yltetrazol-5-yl)prop-2-enal (CID 14723874) is 3,3-bis(4-fluorophenyl)-2-(2-propan-2-yltetrazol-5-yl)prop-2-enal.
What is the SMILES notation for 3,3-bis(4-fluorophenyl)-2-(2-propan-2-yltetrazol-5-yl)prop-2-enal?
The canonical SMILES for 3,3-bis(4-fluorophenyl)-2-(2-propan-2-yltetrazol-5-yl)prop-2-enal is CC(C)n1nnc(C(C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1.
What is the InChIKey of 3,3-bis(4-fluorophenyl)-2-(2-propan-2-yltetrazol-5-yl)prop-2-enal?
The InChIKey is SISBVHPDPISHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O/c1-12(2)25-23-19(22-24-25)17(11-26)18(13-3-7-15(20)8-4-13)14-5-9-16(21)10-6-14/h3-12H,1-2H3.
What are the key properties of 3,3-bis(4-fluorophenyl)-2-(2-propan-2-yltetrazol-5-yl)prop-2-enal?
3,3-bis(4-fluorophenyl)-2-(2-propan-2-yltetrazol-5-yl)prop-2-enal has a molecular weight of 354.36 g/mol, XLogP of 3.69, 5 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-(2-propan-2-yltetrazol-5-yl)prop-2-enal is sourced from PubChem (CID 14723874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).