4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile

C12H12FNO — CID 11009065

IUPAC4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile
SMILESCCOC/C(F)=C\c1ccc(C#N)cc1
InChIInChI=1S/C12H12FNO/c1-2-15-9-12(13)7-10-3-5-11(8-14)6-4-10/h3-7H,2,9H2,1H3/b12-7+
InChIKeyYSHJPRBNABJREV-KPKJPENVSA-N
MW205.23 g/mol
LogP2.91
Rot. Bonds4

About 4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile

4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile (PubChem CID 11009065) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile
PubChem CID11009065
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile
SMILESCCOC/C(F)=C\c1ccc(C#N)cc1
InChIInChI=1S/C12H12FNO/c1-2-15-9-12(13)7-10-3-5-11(8-14)6-4-10/h3-7H,2,9H2,1H3/b12-7+
InChIKeyYSHJPRBNABJREV-KPKJPENVSA-N
XLogP2.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile (CID 11009065) is 4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile is CCOC/C(F)=C\c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile?
The InChIKey is YSHJPRBNABJREV-KPKJPENVSA-N. The full InChI is InChI=1S/C12H12FNO/c1-2-15-9-12(13)7-10-3-5-11(8-14)6-4-10/h3-7H,2,9H2,1H3/b12-7+.
What are the key properties of 4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile?
4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile has a molecular weight of 205.23 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-ethoxy-2-fluoroprop-1-enyl]benzonitrile is sourced from PubChem (CID 11009065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).