2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile

C18H17FN2 — CID 90251299

IUPAC2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile
SMILESCC(C#N)(CCF)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17FN2/c1-18(14-20,12-13-19)21-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyZOFFFVIPDUEFCN-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.17
Rot. Bonds5

About 2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile

2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile (PubChem CID 90251299) has the molecular formula C18H17FN2 and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile
PubChem CID90251299
Molecular FormulaC18H17FN2
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile
SMILESCC(C#N)(CCF)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17FN2/c1-18(14-20,12-13-19)21-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyZOFFFVIPDUEFCN-UHFFFAOYSA-N
XLogP4.17
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile?
The IUPAC name of 2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile (CID 90251299) is 2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile.
What is the SMILES notation for 2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile?
The canonical SMILES for 2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile is CC(C#N)(CCF)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile?
The InChIKey is ZOFFFVIPDUEFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2/c1-18(14-20,12-13-19)21-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3.
What are the key properties of 2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile?
2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile has a molecular weight of 280.35 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-4-fluoro-2-methylbutanenitrile is sourced from PubChem (CID 90251299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).