2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal

C20H18F2N4O — CID 14723825

IUPAC2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal
SMILESCC(C)(C)n1nnc(C(C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIInChI=1S/C20H18F2N4O/c1-20(2,3)26-24-19(23-25-26)17(12-27)18(13-4-8-15(21)9-5-13)14-6-10-16(22)11-7-14/h4-12H,1-3H3
InChIKeyCSVAIFXPRMMHDI-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.86
Rot. Bonds4

About 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal

2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal (PubChem CID 14723825) has the molecular formula C20H18F2N4O and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal.

Molecular Properties

Compound Name2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal
PubChem CID14723825
Molecular FormulaC20H18F2N4O
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal
SMILESCC(C)(C)n1nnc(C(C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIInChI=1S/C20H18F2N4O/c1-20(2,3)26-24-19(23-25-26)17(12-27)18(13-4-8-15(21)9-5-13)14-6-10-16(22)11-7-14/h4-12H,1-3H3
InChIKeyCSVAIFXPRMMHDI-UHFFFAOYSA-N
XLogP3.86
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.86
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 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal?
The IUPAC name of 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal (CID 14723825) is 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal.
What is the SMILES notation for 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal?
The canonical SMILES for 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal is CC(C)(C)n1nnc(C(C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1.
What is the InChIKey of 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal?
The InChIKey is CSVAIFXPRMMHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O/c1-20(2,3)26-24-19(23-25-26)17(12-27)18(13-4-8-15(21)9-5-13)14-6-10-16(22)11-7-14/h4-12H,1-3H3.
What are the key properties of 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal?
2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal has a molecular weight of 368.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal is sourced from PubChem (CID 14723825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).