acetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile

C23H22F4N2 — CID 144775866

IUPACacetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile
SMILESC#C.CN/C(C#N)=C(\C)c1cc(CCc2ccc(F)cc2)cc(CC(F)(F)F)c1
InChIInChI=1S/C21H20F4N2.C2H2/c1-14(20(13-26)27-2)18-10-16(9-17(11-18)12-21(23,24)25)4-3-15-5-7-19(22)8-6-15;1-2/h5-11,27H,3-4,12H2,1-2H3;1-2H/b20-14+;
InChIKeyDCPIXQFKOXRDJG-RANVTSCRSA-N
MW402.44 g/mol
LogP5.44
Rot. Bonds6

About acetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile

acetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile (PubChem CID 144775866) has the molecular formula C23H22F4N2 and a molecular weight of 402.44 g/mol. Its IUPAC name is acetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile.

Molecular Properties

Compound Nameacetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile
PubChem CID144775866
Molecular FormulaC23H22F4N2
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Nameacetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile
SMILESC#C.CN/C(C#N)=C(\C)c1cc(CCc2ccc(F)cc2)cc(CC(F)(F)F)c1
InChIInChI=1S/C21H20F4N2.C2H2/c1-14(20(13-26)27-2)18-10-16(9-17(11-18)12-21(23,24)25)4-3-15-5-7-19(22)8-6-15;1-2/h5-11,27H,3-4,12H2,1-2H3;1-2H/b20-14+;
InChIKeyDCPIXQFKOXRDJG-RANVTSCRSA-N
XLogP5.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile?
The IUPAC name of acetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile (CID 144775866) is acetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile.
What is the SMILES notation for acetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile?
The canonical SMILES for acetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile is C#C.CN/C(C#N)=C(\C)c1cc(CCc2ccc(F)cc2)cc(CC(F)(F)F)c1.
What is the InChIKey of acetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile?
The InChIKey is DCPIXQFKOXRDJG-RANVTSCRSA-N. The full InChI is InChI=1S/C21H20F4N2.C2H2/c1-14(20(13-26)27-2)18-10-16(9-17(11-18)12-21(23,24)25)4-3-15-5-7-19(22)8-6-15;1-2/h5-11,27H,3-4,12H2,1-2H3;1-2H/b20-14+;.
What are the key properties of acetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile?
acetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile has a molecular weight of 402.44 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-3-[3-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)phenyl]-2-(methylamino)but-2-enenitrile is sourced from PubChem (CID 144775866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).