4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile

C9H9F2N — CID 163902249

IUPAC4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1(C)C=C(C#N)C(F)=CC1F
InChIInChI=1S/C9H9F2N/c1-9(2)4-6(5-12)7(10)3-8(9)11/h3-4,8H,1-2H3
InChIKeyQKVXWPRORCBKAN-UHFFFAOYSA-N
MW169.17 g/mol
LogP2.67
Rot. Bonds

About 4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile

4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 163902249) has the molecular formula C9H9F2N and a molecular weight of 169.17 g/mol. Its IUPAC name is 4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID163902249
Molecular FormulaC9H9F2N
Molecular Weight169.17 g/mol
Exact Mass169.07
IUPAC Name4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1(C)C=C(C#N)C(F)=CC1F
InChIInChI=1S/C9H9F2N/c1-9(2)4-6(5-12)7(10)3-8(9)11/h3-4,8H,1-2H3
InChIKeyQKVXWPRORCBKAN-UHFFFAOYSA-N
XLogP2.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile (CID 163902249) is 4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile is CC1(C)C=C(C#N)C(F)=CC1F.
What is the InChIKey of 4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is QKVXWPRORCBKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N/c1-9(2)4-6(5-12)7(10)3-8(9)11/h3-4,8H,1-2H3.
What are the key properties of 4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile?
4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 169.17 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3,3-dimethylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 163902249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).