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

C21H19FN2 — CID 144776157

IUPACacetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile
SMILESC#C.CN/C(C#N)=C(\C)c1cccc(/C=C/c2cccc(F)c2)c1
InChIInChI=1S/C19H17FN2.C2H2/c1-14(19(13-21)22-2)17-7-3-5-15(11-17)9-10-16-6-4-8-18(20)12-16;1-2/h3-12,22H,1-2H3;1-2H/b10-9+,19-14+;
InChIKeyWZCHOBRPNSJVLA-ZXRYXKDASA-N
MW318.40 g/mol
LogP4.72
Rot. Bonds4

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

acetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile (PubChem CID 144776157) has the molecular formula C21H19FN2 and a molecular weight of 318.40 g/mol. Its IUPAC name is acetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile.

Molecular Properties

Compound Nameacetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile
PubChem CID144776157
Molecular FormulaC21H19FN2
Molecular Weight318.40 g/mol
Exact Mass318.15
IUPAC Nameacetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile
SMILESC#C.CN/C(C#N)=C(\C)c1cccc(/C=C/c2cccc(F)c2)c1
InChIInChI=1S/C19H17FN2.C2H2/c1-14(19(13-21)22-2)17-7-3-5-15(11-17)9-10-16-6-4-8-18(20)12-16;1-2/h3-12,22H,1-2H3;1-2H/b10-9+,19-14+;
InChIKeyWZCHOBRPNSJVLA-ZXRYXKDASA-N
XLogP4.72
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.72
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

acetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile
CID 144777093
acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile
CID 144776492
acetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile
CID 144777143
ethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane
CID 144776195
acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile
CID 144776578
N-cyano-3-(3-fluorophenyl)prop-2-enamide
CID 79193644
(E)-2-(3-fluorophenyl)but-2-enenitrile
CID 131998621
1-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]benzene
CID 11148621
5-[(E)-2-(3-fluorophenyl)ethenyl]benzene-1,3-diol
CID 44563802
5-[2-(3-fluorophenyl)ethenyl]benzene-1,3-diol
CID 75071270
3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile
CID 52643763
4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid
CID 170326010

Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile?
The IUPAC name of acetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile (CID 144776157) is acetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile.
What is the SMILES notation for acetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile?
The canonical SMILES for acetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile is C#C.CN/C(C#N)=C(\C)c1cccc(/C=C/c2cccc(F)c2)c1.
What is the InChIKey of acetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile?
The InChIKey is WZCHOBRPNSJVLA-ZXRYXKDASA-N. The full InChI is InChI=1S/C19H17FN2.C2H2/c1-14(19(13-21)22-2)17-7-3-5-15(11-17)9-10-16-6-4-8-18(20)12-16;1-2/h3-12,22H,1-2H3;1-2H/b10-9+,19-14+;.
What are the key properties of acetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile?
acetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile has a molecular weight of 318.40 g/mol, XLogP of 4.72, 4 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-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile is sourced from PubChem (CID 144776157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).