(Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile

C22H15FN2 — CID 139060564

IUPAC(Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(F)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15FN2/c23-20-13-11-17(12-14-20)15-21(16-24)25-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15H/b21-15-
InChIKeyKMDIACOEHWUTBW-QNGOZBTKSA-N
MW326.37 g/mol
LogP5.23
Rot. Bonds4

About (Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile

(Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile (PubChem CID 139060564) has the molecular formula C22H15FN2 and a molecular weight of 326.37 g/mol. Its IUPAC name is (Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile
PubChem CID139060564
Molecular FormulaC22H15FN2
Molecular Weight326.37 g/mol
Exact Mass326.12
IUPAC Name(Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(F)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15FN2/c23-20-13-11-17(12-14-20)15-21(16-24)25-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15H/b21-15-
InChIKeyKMDIACOEHWUTBW-QNGOZBTKSA-N
XLogP5.23
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.37
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile (CID 139060564) is (Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(F)cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile?
The InChIKey is KMDIACOEHWUTBW-QNGOZBTKSA-N. The full InChI is InChI=1S/C22H15FN2/c23-20-13-11-17(12-14-20)15-21(16-24)25-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15H/b21-15-.
What are the key properties of (Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile?
(Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile has a molecular weight of 326.37 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 139060564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).