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

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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).