6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile

C9H10FN — CID 146550462

IUPAC6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1(C)C=C(F)C(C#N)=CC1
InChIInChI=1S/C9H10FN/c1-9(2)4-3-7(6-11)8(10)5-9/h3,5H,4H2,1-2H3
InChIKeyBIUCRORAQNCHOW-UHFFFAOYSA-N
MW151.18 g/mol
LogP2.72
Rot. Bonds

About 6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile

6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 146550462) has the molecular formula C9H10FN and a molecular weight of 151.18 g/mol. Its IUPAC name is 6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID146550462
Molecular FormulaC9H10FN
Molecular Weight151.18 g/mol
Exact Mass151.08
IUPAC Name6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1(C)C=C(F)C(C#N)=CC1
InChIInChI=1S/C9H10FN/c1-9(2)4-3-7(6-11)8(10)5-9/h3,5H,4H2,1-2H3
InChIKeyBIUCRORAQNCHOW-UHFFFAOYSA-N
XLogP2.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.18
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile (CID 146550462) is 6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile is CC1(C)C=C(F)C(C#N)=CC1.
What is the InChIKey of 6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is BIUCRORAQNCHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN/c1-9(2)4-3-7(6-11)8(10)5-9/h3,5H,4H2,1-2H3.
What are the key properties of 6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile?
6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 151.18 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4,4-dimethylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 146550462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).