4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile

C8H8FN — CID 89120915

IUPAC4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1C=C(C#N)C=CC1F
InChIInChI=1S/C8H8FN/c1-6-4-7(5-10)2-3-8(6)9/h2-4,6,8H,1H3
InChIKeyXDCCSZKTCPUIMZ-UHFFFAOYSA-N
MW137.16 g/mol
LogP1.98
Rot. Bonds

About 4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile

4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 89120915) has the molecular formula C8H8FN and a molecular weight of 137.16 g/mol. Its IUPAC name is 4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID89120915
Molecular FormulaC8H8FN
Molecular Weight137.16 g/mol
Exact Mass137.06
IUPAC Name4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1C=C(C#N)C=CC1F
InChIInChI=1S/C8H8FN/c1-6-4-7(5-10)2-3-8(6)9/h2-4,6,8H,1H3
InChIKeyXDCCSZKTCPUIMZ-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

Analyze 4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile
CID 139215174
2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile
CID 19915677
3,4-Difluorocyclohexa-1,5-diene-1,4-dicarbonitrile
CID 22463469
1-Fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
CID 66671274
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
5-Fluoro-3-methylcyclohepta-1,4,6-triene-1-carbonitrile
CID 68322475
6-Fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
CID 68771515
2,6-Difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile
CID 70268850
(3S)-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile
CID 70326048

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile (CID 89120915) is 4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile is CC1C=C(C#N)C=CC1F.
What is the InChIKey of 4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is XDCCSZKTCPUIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN/c1-6-4-7(5-10)2-3-8(6)9/h2-4,6,8H,1H3.
What are the key properties of 4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile?
4-fluoro-3-methylcyclohexa-1,5-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 4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 89120915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).