2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile

C13H18F2N2 — CID 142463418

IUPAC2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile
SMILESCC(C)C(F)(F)C(C#N)NCC1=CC=CCC1
InChIInChI=1S/C13H18F2N2/c1-10(2)13(14,15)12(8-16)17-9-11-6-4-3-5-7-11/h3-4,6,10,12,17H,5,7,9H2,1-2H3
InChIKeyOCWXZMZBKXITML-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.04
Rot. Bonds5

About 2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile

2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile (PubChem CID 142463418) has the molecular formula C13H18F2N2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile.

Molecular Properties

Compound Name2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile
PubChem CID142463418
Molecular FormulaC13H18F2N2
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile
SMILESCC(C)C(F)(F)C(C#N)NCC1=CC=CCC1
InChIInChI=1S/C13H18F2N2/c1-10(2)13(14,15)12(8-16)17-9-11-6-4-3-5-7-11/h3-4,6,10,12,17H,5,7,9H2,1-2H3
InChIKeyOCWXZMZBKXITML-UHFFFAOYSA-N
XLogP3.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile?
The IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile (CID 142463418) is 2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile.
What is the SMILES notation for 2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile?
The canonical SMILES for 2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile is CC(C)C(F)(F)C(C#N)NCC1=CC=CCC1.
What is the InChIKey of 2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile?
The InChIKey is OCWXZMZBKXITML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2/c1-10(2)13(14,15)12(8-16)17-9-11-6-4-3-5-7-11/h3-4,6,10,12,17H,5,7,9H2,1-2H3.
What are the key properties of 2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile?
2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile has a molecular weight of 240.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile is sourced from PubChem (CID 142463418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).