2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal

C14H13FN4O — CID 139714652

IUPAC2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
SMILESC=C(C=C(C=O)c1ccc(F)cc1C)c1nnnn1C
InChIInChI=1S/C14H13FN4O/c1-9-7-12(15)4-5-13(9)11(8-20)6-10(2)14-16-17-18-19(14)3/h4-8H,2H2,1,3H3
InChIKeyYGACSDBYSGZGIP-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.95
Rot. Bonds4

About 2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal

2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal (PubChem CID 139714652) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
PubChem CID139714652
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
SMILESC=C(C=C(C=O)c1ccc(F)cc1C)c1nnnn1C
InChIInChI=1S/C14H13FN4O/c1-9-7-12(15)4-5-13(9)11(8-20)6-10(2)14-16-17-18-19(14)3/h4-8H,2H2,1,3H3
InChIKeyYGACSDBYSGZGIP-UHFFFAOYSA-N
XLogP1.95
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.95
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(1-Methyltetrazol-5-yl)benzaldehyde
CID 21696357
3,3-bis(4-fluorophenyl)-2-(1-methyl-1H-tetrazol-5-yl)propenal
CID 14539527
(2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
CID 14539529
(2E)-5,5-bis(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
CID 14723833
(2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
CID 14723834
3,3-Bis(4-fluoro-3-methylphenyl)-2-(1-methyl-1H-tetrazol-5-yl)-2-propenal
CID 14723917
(2E)-5,5-bis(4-fluoro-3-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
CID 14723918
3,3-Bis(4-fluoro-2-methylphenyl)-2-(1-methyl-1H-tetrazol-5-yl)-2-propenal
CID 14723984
3,3-Bis(2-fluoro-4-methylphenyl)-2-(1-methyl-1H-tetrazol-5-yl)-2-propenal
CID 14723994
(Z)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal
CID 14724025
(E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal
CID 14724026
(2E,4E)-5-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)-5-phenylpenta-2,4-dienal
CID 14724027

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal (CID 139714652) is 2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal is C=C(C=C(C=O)c1ccc(F)cc1C)c1nnnn1C.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal?
The InChIKey is YGACSDBYSGZGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-9-7-12(15)4-5-13(9)11(8-20)6-10(2)14-16-17-18-19(14)3/h4-8H,2H2,1,3H3.
What are the key properties of 2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal?
2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal has a molecular weight of 272.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal is sourced from PubChem (CID 139714652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).