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

C19H16F2N4O — CID 14723917

IUPAC3,3-bis(4-fluoro-3-methylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal
SMILESCc1cc(C(=C(C=O)c2nnnn2C)c2ccc(F)c(C)c2)ccc1F
InChIInChI=1S/C19H16F2N4O/c1-11-8-13(4-6-16(11)20)18(14-5-7-17(21)12(2)9-14)15(10-26)19-22-23-24-25(19)3/h4-10H,1-3H3
InChIKeyWLUDCZCUYGKHSQ-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.26
Rot. Bonds4

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

3,3-bis(4-fluoro-3-methylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal (PubChem CID 14723917) has the molecular formula C19H16F2N4O and a molecular weight of 354.36 g/mol. Its IUPAC name is 3,3-bis(4-fluoro-3-methylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal.

Molecular Properties

Compound Name3,3-bis(4-fluoro-3-methylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal
PubChem CID14723917
Molecular FormulaC19H16F2N4O
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Name3,3-bis(4-fluoro-3-methylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal
SMILESCc1cc(C(=C(C=O)c2nnnn2C)c2ccc(F)c(C)c2)ccc1F
InChIInChI=1S/C19H16F2N4O/c1-11-8-13(4-6-16(11)20)18(14-5-7-17(21)12(2)9-14)15(10-26)19-22-23-24-25(19)3/h4-10H,1-3H3
InChIKeyWLUDCZCUYGKHSQ-UHFFFAOYSA-N
XLogP3.26
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.26
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-fluoro-3-methylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
The IUPAC name of 3,3-bis(4-fluoro-3-methylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal (CID 14723917) is 3,3-bis(4-fluoro-3-methylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal.
What is the SMILES notation for 3,3-bis(4-fluoro-3-methylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
The canonical SMILES for 3,3-bis(4-fluoro-3-methylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal is Cc1cc(C(=C(C=O)c2nnnn2C)c2ccc(F)c(C)c2)ccc1F.
What is the InChIKey of 3,3-bis(4-fluoro-3-methylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
The InChIKey is WLUDCZCUYGKHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O/c1-11-8-13(4-6-16(11)20)18(14-5-7-17(21)12(2)9-14)15(10-26)19-22-23-24-25(19)3/h4-10H,1-3H3.
What are the key properties of 3,3-bis(4-fluoro-3-methylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
3,3-bis(4-fluoro-3-methylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal has a molecular weight of 354.36 g/mol, XLogP of 3.26, 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-fluoro-3-methylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal is sourced from PubChem (CID 14723917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).