acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile

C22H21FN2 — CID 144776492

IUPACacetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile
SMILESC#C.CC/C(=C(/C#N)NC)c1cccc(/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C20H19FN2.C2H2/c1-3-19(20(14-22)23-2)17-6-4-5-16(13-17)8-7-15-9-11-18(21)12-10-15;1-2/h4-13,23H,3H2,1-2H3;1-2H/b8-7+,20-19+;
InChIKeyCCUSDDGNBQCNKG-VSIXTVHYSA-N
MW332.42 g/mol
LogP5.11
Rot. Bonds5

About acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile

acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile (PubChem CID 144776492) has the molecular formula C22H21FN2 and a molecular weight of 332.42 g/mol. Its IUPAC name is acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile.

Molecular Properties

Compound Nameacetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile
PubChem CID144776492
Molecular FormulaC22H21FN2
Molecular Weight332.42 g/mol
Exact Mass332.17
IUPAC Nameacetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile
SMILESC#C.CC/C(=C(/C#N)NC)c1cccc(/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C20H19FN2.C2H2/c1-3-19(20(14-22)23-2)17-6-4-5-16(13-17)8-7-15-9-11-18(21)12-10-15;1-2/h4-13,23H,3H2,1-2H3;1-2H/b8-7+,20-19+;
InChIKeyCCUSDDGNBQCNKG-VSIXTVHYSA-N
XLogP5.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.42
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethenyl-5-[4-[(2-fluoro-3-methylphenyl)methyl]penta-1,2,4-trien-3-yl]-4-methylidene-2-prop-1-en-2-yl-1H-pyridine
CID 134377178
(2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine
CID 138528334
(E)-N-ethenyl-3-(2-fluoro-3-methylphenyl)-2-methyl-3-phenylprop-1-en-1-amine
CID 143835489
(2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile
CID 144775741
(2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane
CID 144775754
(Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine
CID 144775757
(Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane
CID 144775822
(2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane
CID 144775843
(2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile
CID 144775858
acetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile
CID 144775866
(2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile
CID 144775875
(2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile
CID 144775912

Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile?
The IUPAC name of acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile (CID 144776492) is acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile.
What is the SMILES notation for acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile?
The canonical SMILES for acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile is C#C.CC/C(=C(/C#N)NC)c1cccc(/C=C/c2ccc(F)cc2)c1.
What is the InChIKey of acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile?
The InChIKey is CCUSDDGNBQCNKG-VSIXTVHYSA-N. The full InChI is InChI=1S/C20H19FN2.C2H2/c1-3-19(20(14-22)23-2)17-6-4-5-16(13-17)8-7-15-9-11-18(21)12-10-15;1-2/h4-13,23H,3H2,1-2H3;1-2H/b8-7+,20-19+;.
What are the key properties of acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile?
acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile has a molecular weight of 332.42 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile is sourced from PubChem (CID 144776492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).