(E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile

C11H9ClFNO — CID 81284713

IUPAC(E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile
SMILESCOc1cc(/C(Cl)=C(/C)C#N)ccc1F
InChIInChI=1S/C11H9ClFNO/c1-7(6-14)11(12)8-3-4-9(13)10(5-8)15-2/h3-5H,1-2H3/b11-7+
InChIKeyDFEGFKAMJGUZMR-YRNVUSSQSA-N
MW225.65 g/mol
LogP3.33
Rot. Bonds2

About (E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile

(E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile (PubChem CID 81284713) has the molecular formula C11H9ClFNO and a molecular weight of 225.65 g/mol. Its IUPAC name is (E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile
PubChem CID81284713
Molecular FormulaC11H9ClFNO
Molecular Weight225.65 g/mol
Exact Mass225.04
IUPAC Name(E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile
SMILESCOc1cc(/C(Cl)=C(/C)C#N)ccc1F
InChIInChI=1S/C11H9ClFNO/c1-7(6-14)11(12)8-3-4-9(13)10(5-8)15-2/h3-5H,1-2H3/b11-7+
InChIKeyDFEGFKAMJGUZMR-YRNVUSSQSA-N
XLogP3.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile (CID 81284713) is (E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile is COc1cc(/C(Cl)=C(/C)C#N)ccc1F.
What is the InChIKey of (E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile?
The InChIKey is DFEGFKAMJGUZMR-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H9ClFNO/c1-7(6-14)11(12)8-3-4-9(13)10(5-8)15-2/h3-5H,1-2H3/b11-7+.
What are the key properties of (E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile?
(E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile has a molecular weight of 225.65 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 81284713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).