6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile

C8H8FN — CID 68771515

IUPAC6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1(F)C=CC=CC1C#N
InChIInChI=1S/C8H8FN/c1-8(9)5-3-2-4-7(8)6-10/h2-5,7H,1H3
InChIKeyHENQMRUTNPGTAC-UHFFFAOYSA-N
MW137.16 g/mol
LogP1.98
Rot. Bonds

About 6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile

6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 68771515) has the molecular formula C8H8FN and a molecular weight of 137.16 g/mol. Its IUPAC name is 6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID68771515
Molecular FormulaC8H8FN
Molecular Weight137.16 g/mol
Exact Mass137.06
IUPAC Name6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1(F)C=CC=CC1C#N
InChIInChI=1S/C8H8FN/c1-8(9)5-3-2-4-7(8)6-10/h2-5,7H,1H3
InChIKeyHENQMRUTNPGTAC-UHFFFAOYSA-N
XLogP1.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.16
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile (CID 68771515) is 6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile is CC1(F)C=CC=CC1C#N.
What is the InChIKey of 6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is HENQMRUTNPGTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN/c1-8(9)5-3-2-4-7(8)6-10/h2-5,7H,1H3.
What are the key properties of 6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 137.16 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 68771515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).