(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile

C16H12FNO — CID 6277779

IUPAC(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#C/C=C/c1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C16H12FNO/c17-15-5-1-3-14(11-15)12-19-16-8-6-13(7-9-16)4-2-10-18/h1-9,11H,12H2/b4-2+
InChIKeyUNNUZGIIEGYQIW-DUXPYHPUSA-N
MW253.28 g/mol
LogP3.94
Rot. Bonds4

About (E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile

(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 6277779) has the molecular formula C16H12FNO and a molecular weight of 253.28 g/mol. Its IUPAC name is (E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID6277779
Molecular FormulaC16H12FNO
Molecular Weight253.28 g/mol
Exact Mass253.09
IUPAC Name(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#C/C=C/c1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C16H12FNO/c17-15-5-1-3-14(11-15)12-19-16-8-6-13(7-9-16)4-2-10-18/h1-9,11H,12H2/b4-2+
InChIKeyUNNUZGIIEGYQIW-DUXPYHPUSA-N
XLogP3.94
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 ≤ 53.94
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-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile (CID 6277779) is (E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile is N#C/C=C/c1ccc(OCc2cccc(F)c2)cc1.
What is the InChIKey of (E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is UNNUZGIIEGYQIW-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H12FNO/c17-15-5-1-3-14(11-15)12-19-16-8-6-13(7-9-16)4-2-10-18/h1-9,11H,12H2/b4-2+.
What are the key properties of (E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile?
(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 253.28 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 6277779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).