2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile

C17H13F3N2 — CID 170357738

IUPAC2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile
SMILESN#CC(CC(F)(F)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13F3N2/c18-17(19,20)11-15(12-21)22-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2
InChIKeyTVXSDQKOPSZPJX-UHFFFAOYSA-N
MW302.30 g/mol
LogP4.37
Rot. Bonds4

About 2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile

2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile (PubChem CID 170357738) has the molecular formula C17H13F3N2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile
PubChem CID170357738
Molecular FormulaC17H13F3N2
Molecular Weight302.30 g/mol
Exact Mass302.10
IUPAC Name2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile
SMILESN#CC(CC(F)(F)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13F3N2/c18-17(19,20)11-15(12-21)22-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2
InChIKeyTVXSDQKOPSZPJX-UHFFFAOYSA-N
XLogP4.37
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 54.37
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)-4,4,4-trifluorobutanenitrile?
The IUPAC name of 2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile (CID 170357738) is 2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile.
What is the SMILES notation for 2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile?
The canonical SMILES for 2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile is N#CC(CC(F)(F)F)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile?
The InChIKey is TVXSDQKOPSZPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2/c18-17(19,20)11-15(12-21)22-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2.
What are the key properties of 2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile?
2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile has a molecular weight of 302.30 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile is sourced from PubChem (CID 170357738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).