5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile

C11H13F2N — CID 70316371

IUPAC5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC(C)(F)C(F)C1C=CC=C(C#N)C1
InChIInChI=1S/C11H13F2N/c1-11(2,13)10(12)9-5-3-4-8(6-9)7-14/h3-5,9-10H,6H2,1-2H3
InChIKeyDBXGOANUHWGCMO-UHFFFAOYSA-N
MW197.23 g/mol
LogP3.10
Rot. Bonds2

About 5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile

5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 70316371) has the molecular formula C11H13F2N and a molecular weight of 197.23 g/mol. Its IUPAC name is 5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID70316371
Molecular FormulaC11H13F2N
Molecular Weight197.23 g/mol
Exact Mass197.10
IUPAC Name5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC(C)(F)C(F)C1C=CC=C(C#N)C1
InChIInChI=1S/C11H13F2N/c1-11(2,13)10(12)9-5-3-4-8(6-9)7-14/h3-5,9-10H,6H2,1-2H3
InChIKeyDBXGOANUHWGCMO-UHFFFAOYSA-N
XLogP3.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile (CID 70316371) is 5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile is CC(C)(F)C(F)C1C=CC=C(C#N)C1.
What is the InChIKey of 5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is DBXGOANUHWGCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N/c1-11(2,13)10(12)9-5-3-4-8(6-9)7-14/h3-5,9-10H,6H2,1-2H3.
What are the key properties of 5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile?
5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 197.23 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 70316371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).