3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile

C16H12FNO — CID 43657498

IUPAC3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile
SMILESN#Cc1ccc(OC/C=C/c2ccccc2)c(F)c1
InChIInChI=1S/C16H12FNO/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-9,11H,10H2/b7-4+
InChIKeyMYHSLGQTUXUOSM-QPJJXVBHSA-N
MW253.28 g/mol
LogP3.79
Rot. Bonds4

About 3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile

3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile (PubChem CID 43657498) has the molecular formula C16H12FNO and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile
PubChem CID43657498
Molecular FormulaC16H12FNO
Molecular Weight253.28 g/mol
Exact Mass253.09
IUPAC Name3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile
SMILESN#Cc1ccc(OC/C=C/c2ccccc2)c(F)c1
InChIInChI=1S/C16H12FNO/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-9,11H,10H2/b7-4+
InChIKeyMYHSLGQTUXUOSM-QPJJXVBHSA-N
XLogP3.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(E)-3-chloroprop-2-enoxy]-3-fluorobenzonitrile
CID 103793506
[3-fluoro-4-[(E)-3-phenylprop-2-enoxy]phenyl]methanamine
CID 107686405
3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile
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4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
4-fluoro-2-nitroso-1-[(Z)-3-phenylprop-2-enoxy]benzene
CID 89128134
3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile
CID 107666528
2-[(E)-3-phenylprop-2-enoxy]phenol
CID 12554327
3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile
CID 162361494
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360
4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile
CID 114783255

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile (CID 43657498) is 3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile is N#Cc1ccc(OC/C=C/c2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile?
The InChIKey is MYHSLGQTUXUOSM-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H12FNO/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-9,11H,10H2/b7-4+.
What are the key properties of 3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile?
3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile has a molecular weight of 253.28 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile is sourced from PubChem (CID 43657498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).