2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile

C12H7F3N2O — CID 139913049

IUPAC2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile
SMILESN#CC(OCC(F)(F)F)=C(C#N)c1ccccc1
InChIInChI=1S/C12H7F3N2O/c13-12(14,15)8-18-11(7-17)10(6-16)9-4-2-1-3-5-9/h1-5H,8H2
InChIKeyLRQCCIPFJBTCEA-UHFFFAOYSA-N
MW252.19 g/mol
LogP3.02
Rot. Bonds3

About 2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile

2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile (PubChem CID 139913049) has the molecular formula C12H7F3N2O and a molecular weight of 252.19 g/mol. Its IUPAC name is 2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile.

Molecular Properties

Compound Name2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile
PubChem CID139913049
Molecular FormulaC12H7F3N2O
Molecular Weight252.19 g/mol
Exact Mass252.05
IUPAC Name2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile
SMILESN#CC(OCC(F)(F)F)=C(C#N)c1ccccc1
InChIInChI=1S/C12H7F3N2O/c13-12(14,15)8-18-11(7-17)10(6-16)9-4-2-1-3-5-9/h1-5H,8H2
InChIKeyLRQCCIPFJBTCEA-UHFFFAOYSA-N
XLogP3.02
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

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CID 102041341
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CID 19778983
3-(2,2,2-trifluoroethoxy)prop-1-en-2-ylbenzene
CID 14469488
2-(2,2,2-trifluoroethoxy)prop-2-enenitrile
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2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate
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(Z)-3-chloro-2,3-diphenylprop-2-enenitrile
CID 21395317
1-phenylethenyl-bis(2,2,2-trifluoroethoxy)phosphane
CID 14341019
2-tert-butyl-3-phenylbut-2-enedinitrile
CID 71319923
4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile
CID 6371206
(E)-3-phenacyloxy-2-phenylbut-2-enenitrile
CID 6393671
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
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(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile?
The IUPAC name of 2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile (CID 139913049) is 2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile.
What is the SMILES notation for 2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile?
The canonical SMILES for 2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile is N#CC(OCC(F)(F)F)=C(C#N)c1ccccc1.
What is the InChIKey of 2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile?
The InChIKey is LRQCCIPFJBTCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O/c13-12(14,15)8-18-11(7-17)10(6-16)9-4-2-1-3-5-9/h1-5H,8H2.
What are the key properties of 2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile?
2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile has a molecular weight of 252.19 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile is sourced from PubChem (CID 139913049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).