2-(benzylideneamino)-5-fluoro-2-methylpentanenitrile

C13H15FN2 — CID 90251308

IUPAC2-(benzylideneamino)-5-fluoro-2-methylpentanenitrile
SMILESCC(C#N)(CCCF)/N=C/c1ccccc1
InChIInChI=1S/C13H15FN2/c1-13(11-15,8-5-9-14)16-10-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3/b16-10+
InChIKeyKVDQQUPGIDTHDL-MHWRWJLKSA-N
MW218.28 g/mol
LogP3.14
Rot. Bonds5

About 2-(benzylideneamino)-5-fluoro-2-methylpentanenitrile

2-(benzylideneamino)-5-fluoro-2-methylpentanenitrile (PubChem CID 90251308) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-(benzylideneamino)-5-fluoro-2-methylpentanenitrile.

Molecular Properties

Compound Name2-(benzylideneamino)-5-fluoro-2-methylpentanenitrile
PubChem CID90251308
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name2-(benzylideneamino)-5-fluoro-2-methylpentanenitrile
SMILESCC(C#N)(CCCF)/N=C/c1ccccc1
InChIInChI=1S/C13H15FN2/c1-13(11-15,8-5-9-14)16-10-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3/b16-10+
InChIKeyKVDQQUPGIDTHDL-MHWRWJLKSA-N
XLogP3.14
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.14
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-(benzylideneamino)-5-fluoro-2-methylpentanenitrile?
The IUPAC name of 2-(benzylideneamino)-5-fluoro-2-methylpentanenitrile (CID 90251308) is 2-(benzylideneamino)-5-fluoro-2-methylpentanenitrile.
What is the SMILES notation for 2-(benzylideneamino)-5-fluoro-2-methylpentanenitrile?
The canonical SMILES for 2-(benzylideneamino)-5-fluoro-2-methylpentanenitrile is CC(C#N)(CCCF)/N=C/c1ccccc1.
What is the InChIKey of 2-(benzylideneamino)-5-fluoro-2-methylpentanenitrile?
The InChIKey is KVDQQUPGIDTHDL-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H15FN2/c1-13(11-15,8-5-9-14)16-10-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3/b16-10+.
What are the key properties of 2-(benzylideneamino)-5-fluoro-2-methylpentanenitrile?
2-(benzylideneamino)-5-fluoro-2-methylpentanenitrile has a molecular weight of 218.28 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylideneamino)-5-fluoro-2-methylpentanenitrile is sourced from PubChem (CID 90251308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).