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

C10H12FN — CID 91296693

IUPAC4-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile
SMILESCCC1=C(F)C=C(C#N)CC1C
InChIInChI=1S/C10H12FN/c1-3-9-7(2)4-8(6-12)5-10(9)11/h5,7H,3-4H2,1-2H3
InChIKeyHBUAUMCZAICJHT-UHFFFAOYSA-N
MW165.21 g/mol
LogP3.11
Rot. Bonds1

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

4-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 91296693) has the molecular formula C10H12FN and a molecular weight of 165.21 g/mol. Its IUPAC name is 4-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile
PubChem CID91296693
Molecular FormulaC10H12FN
Molecular Weight165.21 g/mol
Exact Mass165.10
IUPAC Name4-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile
SMILESCCC1=C(F)C=C(C#N)CC1C
InChIInChI=1S/C10H12FN/c1-3-9-7(2)4-8(6-12)5-10(9)11/h5,7H,3-4H2,1-2H3
InChIKeyHBUAUMCZAICJHT-UHFFFAOYSA-N
XLogP3.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile (CID 91296693) is 4-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile is CCC1=C(F)C=C(C#N)CC1C.
What is the InChIKey of 4-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is HBUAUMCZAICJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN/c1-3-9-7(2)4-8(6-12)5-10(9)11/h5,7H,3-4H2,1-2H3.
What are the key properties of 4-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile?
4-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 165.21 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 91296693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).