3-ethyl-5-fluoro-2,4-dimethylbenzonitrile

C11H12FN — CID 129276902

IUPAC3-ethyl-5-fluoro-2,4-dimethylbenzonitrile
SMILESCCc1c(C)c(F)cc(C#N)c1C
InChIInChI=1S/C11H12FN/c1-4-10-7(2)9(6-13)5-11(12)8(10)3/h5H,4H2,1-3H3
InChIKeyHJHKYHVFLPXBMY-UHFFFAOYSA-N
MW177.22 g/mol
LogP2.88
Rot. Bonds1

About 3-ethyl-5-fluoro-2,4-dimethylbenzonitrile

3-ethyl-5-fluoro-2,4-dimethylbenzonitrile (PubChem CID 129276902) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is 3-ethyl-5-fluoro-2,4-dimethylbenzonitrile.

Molecular Properties

Compound Name3-ethyl-5-fluoro-2,4-dimethylbenzonitrile
PubChem CID129276902
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name3-ethyl-5-fluoro-2,4-dimethylbenzonitrile
SMILESCCc1c(C)c(F)cc(C#N)c1C
InChIInChI=1S/C11H12FN/c1-4-10-7(2)9(6-13)5-11(12)8(10)3/h5H,4H2,1-3H3
InChIKeyHJHKYHVFLPXBMY-UHFFFAOYSA-N
XLogP2.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-fluoro-2,4-dimethylbenzonitrile?
The IUPAC name of 3-ethyl-5-fluoro-2,4-dimethylbenzonitrile (CID 129276902) is 3-ethyl-5-fluoro-2,4-dimethylbenzonitrile.
What is the SMILES notation for 3-ethyl-5-fluoro-2,4-dimethylbenzonitrile?
The canonical SMILES for 3-ethyl-5-fluoro-2,4-dimethylbenzonitrile is CCc1c(C)c(F)cc(C#N)c1C.
What is the InChIKey of 3-ethyl-5-fluoro-2,4-dimethylbenzonitrile?
The InChIKey is HJHKYHVFLPXBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN/c1-4-10-7(2)9(6-13)5-11(12)8(10)3/h5H,4H2,1-3H3.
What are the key properties of 3-ethyl-5-fluoro-2,4-dimethylbenzonitrile?
3-ethyl-5-fluoro-2,4-dimethylbenzonitrile has a molecular weight of 177.22 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-fluoro-2,4-dimethylbenzonitrile is sourced from PubChem (CID 129276902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).