2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile

C17H12FNO2 — CID 6215161

IUPAC2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12FNO2/c18-15-6-1-13(2-7-15)3-10-17(20)14-4-8-16(9-5-14)21-12-11-19/h1-10H,12H2/b10-3+
InChIKeyHYMLXSBUDHUSEG-XCVCLJGOSA-N
MW281.29 g/mol
LogP3.62
Rot. Bonds5

About 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile

2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile (PubChem CID 6215161) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
PubChem CID6215161
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12FNO2/c18-15-6-1-13(2-7-15)3-10-17(20)14-4-8-16(9-5-14)21-12-11-19/h1-10H,12H2/b10-3+
InChIKeyHYMLXSBUDHUSEG-XCVCLJGOSA-N
XLogP3.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9035743
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
(E)-3-[4-(cyanomethoxy)phenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 26796222
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 22026719
2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 75459133
(E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one
CID 174464309
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 177461738
2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215169
2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile
CID 9447465

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile (CID 6215161) is 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile is N#CCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile?
The InChIKey is HYMLXSBUDHUSEG-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H12FNO2/c18-15-6-1-13(2-7-15)3-10-17(20)14-4-8-16(9-5-14)21-12-11-19/h1-10H,12H2/b10-3+.
What are the key properties of 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile?
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile has a molecular weight of 281.29 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile is sourced from PubChem (CID 6215161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).