2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde

C14H16FNO — CID 135274951

IUPAC2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde
SMILESCCC/C(=C\C=N\C)c1ccc(C=O)c(F)c1
InChIInChI=1S/C14H16FNO/c1-3-4-11(7-8-16-2)12-5-6-13(10-17)14(15)9-12/h5-10H,3-4H2,1-2H3/b11-7+,16-8+
InChIKeyRMDNTWFCEBMCHS-RZTHPJPFSA-N
MW233.29 g/mol
LogP3.52
Rot. Bonds5

About 2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde

2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde (PubChem CID 135274951) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde
PubChem CID135274951
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde
SMILESCCC/C(=C\C=N\C)c1ccc(C=O)c(F)c1
InChIInChI=1S/C14H16FNO/c1-3-4-11(7-8-16-2)12-5-6-13(10-17)14(15)9-12/h5-10H,3-4H2,1-2H3/b11-7+,16-8+
InChIKeyRMDNTWFCEBMCHS-RZTHPJPFSA-N
XLogP3.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde?
The IUPAC name of 2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde (CID 135274951) is 2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde.
What is the SMILES notation for 2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde?
The canonical SMILES for 2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde is CCC/C(=C\C=N\C)c1ccc(C=O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde?
The InChIKey is RMDNTWFCEBMCHS-RZTHPJPFSA-N. The full InChI is InChI=1S/C14H16FNO/c1-3-4-11(7-8-16-2)12-5-6-13(10-17)14(15)9-12/h5-10H,3-4H2,1-2H3/b11-7+,16-8+.
What are the key properties of 2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde?
2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde has a molecular weight of 233.29 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(E)-1-methyliminohex-2-en-3-yl]benzaldehyde is sourced from PubChem (CID 135274951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).