3-fluoro-4-methylbenzonitrile

C8H6FN — CID 585140

IUPAC3-fluoro-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1F
InChIInChI=1S/C8H6FN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
InChIKeyKUQQONVKIURIQU-UHFFFAOYSA-N
MW135.14 g/mol
LogP2.01
Rot. Bonds

About 3-fluoro-4-methylbenzonitrile

3-fluoro-4-methylbenzonitrile (PubChem CID 585140) has the molecular formula C8H6FN and a molecular weight of 135.14 g/mol. Its IUPAC name is 3-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methylbenzonitrile
PubChem CID585140
Molecular FormulaC8H6FN
Molecular Weight135.14 g/mol
Exact Mass135.05
IUPAC Name3-fluoro-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1F
InChIInChI=1S/C8H6FN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
InChIKeyKUQQONVKIURIQU-UHFFFAOYSA-N
XLogP2.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.14
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-fluoro-4-methylbenzonitrile (CID 585140) is 3-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-fluoro-4-methylbenzonitrile is Cc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-methylbenzonitrile?
The InChIKey is KUQQONVKIURIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3.
What are the key properties of 3-fluoro-4-methylbenzonitrile?
3-fluoro-4-methylbenzonitrile has a molecular weight of 135.14 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 585140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).