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

C9H10FN — CID 143773444

IUPAC4-fluoro-3,6-dimethylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=CC(F)C(C)C=C1C#N
InChIInChI=1S/C9H10FN/c1-6-4-9(10)7(2)3-8(6)5-11/h3-4,7,9H,1-2H3
InChIKeyMDOFLUKWGXMOEQ-UHFFFAOYSA-N
MW151.18 g/mol
LogP2.37
Rot. Bonds

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

4-fluoro-3,6-dimethylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 143773444) has the molecular formula C9H10FN and a molecular weight of 151.18 g/mol. Its IUPAC name is 4-fluoro-3,6-dimethylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-fluoro-3,6-dimethylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID143773444
Molecular FormulaC9H10FN
Molecular Weight151.18 g/mol
Exact Mass151.08
IUPAC Name4-fluoro-3,6-dimethylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=CC(F)C(C)C=C1C#N
InChIInChI=1S/C9H10FN/c1-6-4-9(10)7(2)3-8(6)5-11/h3-4,7,9H,1-2H3
InChIKeyMDOFLUKWGXMOEQ-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3,6-dimethylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-fluoro-3,6-dimethylcyclohexa-1,5-diene-1-carbonitrile (CID 143773444) is 4-fluoro-3,6-dimethylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-fluoro-3,6-dimethylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-fluoro-3,6-dimethylcyclohexa-1,5-diene-1-carbonitrile is CC1=CC(F)C(C)C=C1C#N.
What is the InChIKey of 4-fluoro-3,6-dimethylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is MDOFLUKWGXMOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN/c1-6-4-9(10)7(2)3-8(6)5-11/h3-4,7,9H,1-2H3.
What are the key properties of 4-fluoro-3,6-dimethylcyclohexa-1,5-diene-1-carbonitrile?
4-fluoro-3,6-dimethylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 151.18 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3,6-dimethylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 143773444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).