3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile

C11H10FN — CID 169483304

IUPAC3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(C=CC#N)cc(C)c1F
InChIInChI=1S/C11H10FN/c1-8-6-10(4-3-5-13)7-9(2)11(8)12/h3-4,6-7H,1-2H3
InChIKeyICGWORUZLWUTNA-UHFFFAOYSA-N
MW175.21 g/mol
LogP2.98
Rot. Bonds1

About 3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile

3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile (PubChem CID 169483304) has the molecular formula C11H10FN and a molecular weight of 175.21 g/mol. Its IUPAC name is 3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile
PubChem CID169483304
Molecular FormulaC11H10FN
Molecular Weight175.21 g/mol
Exact Mass175.08
IUPAC Name3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(C=CC#N)cc(C)c1F
InChIInChI=1S/C11H10FN/c1-8-6-10(4-3-5-13)7-9(2)11(8)12/h3-4,6-7H,1-2H3
InChIKeyICGWORUZLWUTNA-UHFFFAOYSA-N
XLogP2.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile (CID 169483304) is 3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile is Cc1cc(C=CC#N)cc(C)c1F.
What is the InChIKey of 3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile?
The InChIKey is ICGWORUZLWUTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN/c1-8-6-10(4-3-5-13)7-9(2)11(8)12/h3-4,6-7H,1-2H3.
What are the key properties of 3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile?
3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile has a molecular weight of 175.21 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 169483304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).