2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile

C16H10FN3 — CID 118121495

IUPAC2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESC/N=C1\C=CC(=C(C#N)C#N)C=C1c1ccc(F)cc1
InChIInChI=1S/C16H10FN3/c1-20-16-7-4-12(13(9-18)10-19)8-15(16)11-2-5-14(17)6-3-11/h2-8H,1H3/b20-16+
InChIKeyXHPAZFMNKSUXDN-CAPFRKAQSA-N
MW263.28 g/mol
LogP3.19
Rot. Bonds1

About 2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 118121495) has the molecular formula C16H10FN3 and a molecular weight of 263.28 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID118121495
Molecular FormulaC16H10FN3
Molecular Weight263.28 g/mol
Exact Mass263.09
IUPAC Name2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESC/N=C1\C=CC(=C(C#N)C#N)C=C1c1ccc(F)cc1
InChIInChI=1S/C16H10FN3/c1-20-16-7-4-12(13(9-18)10-19)8-15(16)11-2-5-14(17)6-3-11/h2-8H,1H3/b20-16+
InChIKeyXHPAZFMNKSUXDN-CAPFRKAQSA-N
XLogP3.19
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 118121495) is 2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile is C/N=C1\C=CC(=C(C#N)C#N)C=C1c1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is XHPAZFMNKSUXDN-CAPFRKAQSA-N. The full InChI is InChI=1S/C16H10FN3/c1-20-16-7-4-12(13(9-18)10-19)8-15(16)11-2-5-14(17)6-3-11/h2-8H,1H3/b20-16+.
What are the key properties of 2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 263.28 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-4-methyliminocyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 118121495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).