acetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile

C23H21F3N2 — CID 144777093

IUPACacetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile
SMILESC#C.CN/C(C#N)=C(\C)c1cccc(/C=C/c2ccc(F)c(C(C)(F)F)c2)c1
InChIInChI=1S/C21H19F3N2.C2H2/c1-14(20(13-25)26-3)17-6-4-5-15(11-17)7-8-16-9-10-19(22)18(12-16)21(2,23)24;1-2/h4-12,26H,1-3H3;1-2H/b8-7+,20-14+;
InChIKeyJMVNHNOZTGBWCF-FNGWNTORSA-N
MW382.43 g/mol
LogP5.83
Rot. Bonds5

About acetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile

acetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile (PubChem CID 144777093) has the molecular formula C23H21F3N2 and a molecular weight of 382.43 g/mol. Its IUPAC name is acetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile.

Molecular Properties

Compound Nameacetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile
PubChem CID144777093
Molecular FormulaC23H21F3N2
Molecular Weight382.43 g/mol
Exact Mass382.17
IUPAC Nameacetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile
SMILESC#C.CN/C(C#N)=C(\C)c1cccc(/C=C/c2ccc(F)c(C(C)(F)F)c2)c1
InChIInChI=1S/C21H19F3N2.C2H2/c1-14(20(13-25)26-3)17-6-4-5-15(11-17)7-8-16-9-10-19(22)18(12-16)21(2,23)24;1-2/h4-12,26H,1-3H3;1-2H/b8-7+,20-14+;
InChIKeyJMVNHNOZTGBWCF-FNGWNTORSA-N
XLogP5.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 55.83
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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Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile?
The IUPAC name of acetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile (CID 144777093) is acetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile.
What is the SMILES notation for acetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile?
The canonical SMILES for acetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile is C#C.CN/C(C#N)=C(\C)c1cccc(/C=C/c2ccc(F)c(C(C)(F)F)c2)c1.
What is the InChIKey of acetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile?
The InChIKey is JMVNHNOZTGBWCF-FNGWNTORSA-N. The full InChI is InChI=1S/C21H19F3N2.C2H2/c1-14(20(13-25)26-3)17-6-4-5-15(11-17)7-8-16-9-10-19(22)18(12-16)21(2,23)24;1-2/h4-12,26H,1-3H3;1-2H/b8-7+,20-14+;.
What are the key properties of acetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile?
acetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile has a molecular weight of 382.43 g/mol, XLogP of 5.83, 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-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile is sourced from PubChem (CID 144777093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).