2-(2-fluoro-3,5-dimethylphenyl)acetonitrile

C10H10FN — CID 84764644

IUPAC2-(2-fluoro-3,5-dimethylphenyl)acetonitrile
SMILESCc1cc(C)c(F)c(CC#N)c1
InChIInChI=1S/C10H10FN/c1-7-5-8(2)10(11)9(6-7)3-4-12/h5-6H,3H2,1-2H3
InChIKeyCCRFTFQWOKQHIS-UHFFFAOYSA-N
MW163.19 g/mol
LogP2.51
Rot. Bonds1

About 2-(2-fluoro-3,5-dimethylphenyl)acetonitrile

2-(2-fluoro-3,5-dimethylphenyl)acetonitrile (PubChem CID 84764644) has the molecular formula C10H10FN and a molecular weight of 163.19 g/mol. Its IUPAC name is 2-(2-fluoro-3,5-dimethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-fluoro-3,5-dimethylphenyl)acetonitrile
PubChem CID84764644
Molecular FormulaC10H10FN
Molecular Weight163.19 g/mol
Exact Mass163.08
IUPAC Name2-(2-fluoro-3,5-dimethylphenyl)acetonitrile
SMILESCc1cc(C)c(F)c(CC#N)c1
InChIInChI=1S/C10H10FN/c1-7-5-8(2)10(11)9(6-7)3-4-12/h5-6H,3H2,1-2H3
InChIKeyCCRFTFQWOKQHIS-UHFFFAOYSA-N
XLogP2.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.19
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3,5-dimethylphenyl)acetonitrile?
The IUPAC name of 2-(2-fluoro-3,5-dimethylphenyl)acetonitrile (CID 84764644) is 2-(2-fluoro-3,5-dimethylphenyl)acetonitrile.
What is the SMILES notation for 2-(2-fluoro-3,5-dimethylphenyl)acetonitrile?
The canonical SMILES for 2-(2-fluoro-3,5-dimethylphenyl)acetonitrile is Cc1cc(C)c(F)c(CC#N)c1.
What is the InChIKey of 2-(2-fluoro-3,5-dimethylphenyl)acetonitrile?
The InChIKey is CCRFTFQWOKQHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN/c1-7-5-8(2)10(11)9(6-7)3-4-12/h5-6H,3H2,1-2H3.
What are the key properties of 2-(2-fluoro-3,5-dimethylphenyl)acetonitrile?
2-(2-fluoro-3,5-dimethylphenyl)acetonitrile has a molecular weight of 163.19 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3,5-dimethylphenyl)acetonitrile is sourced from PubChem (CID 84764644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).