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

C8H8FN — CID 66671274

IUPAC1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1C=CC=CC1(F)C#N
InChIInChI=1S/C8H8FN/c1-7-4-2-3-5-8(7,9)6-10/h2-5,7H,1H3
InChIKeyUOKISADQDMBUFC-UHFFFAOYSA-N
MW137.16 g/mol
LogP1.98
Rot. Bonds

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

1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 66671274) has the molecular formula C8H8FN and a molecular weight of 137.16 g/mol. Its IUPAC name is 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID66671274
Molecular FormulaC8H8FN
Molecular Weight137.16 g/mol
Exact Mass137.06
IUPAC Name1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1C=CC=CC1(F)C#N
InChIInChI=1S/C8H8FN/c1-7-4-2-3-5-8(7,9)6-10/h2-5,7H,1H3
InChIKeyUOKISADQDMBUFC-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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Related Compounds

1-Methylbenzonitrile
CID 12842452
Dihydrophthalonitrile
CID 14338146
2,2-Dicyanostyrene
CID 129694315
1,2-Dicyanostyrene
CID 129782839
(1,3,5-Cycloheptatrien-7-yl)propanedinitrile
CID 561394
2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile
CID 19915677
4-Fluorocyclohexa-2,4-diene-1-carbonitrile
CID 58039812
4-Fluoro-4-methylbenzonitrile
CID 67297155
(4S)-2-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile
CID 67968118
(3S)-5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile
CID 67968122
(5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile
CID 67968123
2-Fluorocyclohexa-2,4-diene-1-carbonitrile
CID 68244663

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile (CID 66671274) is 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile is CC1C=CC=CC1(F)C#N.
What is the InChIKey of 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is UOKISADQDMBUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN/c1-7-4-2-3-5-8(7,9)6-10/h2-5,7H,1H3.
What are the key properties of 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
1-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 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 66671274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).