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

C18H14F2N4O — CID 14723826

IUPAC2-(1-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal
SMILESCCn1nnnc1C(C=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H14F2N4O/c1-2-24-18(21-22-23-24)16(11-25)17(12-3-7-14(19)8-4-12)13-5-9-15(20)10-6-13/h3-11H,2H2,1H3
InChIKeyYYQIAKMJECRHSW-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.13
Rot. Bonds5

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

2-(1-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal (PubChem CID 14723826) has the molecular formula C18H14F2N4O and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-(1-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal.

Molecular Properties

Compound Name2-(1-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal
PubChem CID14723826
Molecular FormulaC18H14F2N4O
Molecular Weight340.33 g/mol
Exact Mass340.11
IUPAC Name2-(1-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal
SMILESCCn1nnnc1C(C=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H14F2N4O/c1-2-24-18(21-22-23-24)16(11-25)17(12-3-7-14(19)8-4-12)13-5-9-15(20)10-6-13/h3-11H,2H2,1H3
InChIKeyYYQIAKMJECRHSW-UHFFFAOYSA-N
XLogP3.13
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.13
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-(1-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal?
The IUPAC name of 2-(1-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal (CID 14723826) is 2-(1-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal.
What is the SMILES notation for 2-(1-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal?
The canonical SMILES for 2-(1-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal is CCn1nnnc1C(C=O)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-(1-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal?
The InChIKey is YYQIAKMJECRHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O/c1-2-24-18(21-22-23-24)16(11-25)17(12-3-7-14(19)8-4-12)13-5-9-15(20)10-6-13/h3-11H,2H2,1H3.
What are the key properties of 2-(1-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal?
2-(1-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal has a molecular weight of 340.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal is sourced from PubChem (CID 14723826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).