2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile

C20H10Cl2F3NO — CID 3444138

IUPAC2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H10Cl2F3NO/c21-15-4-6-17(18(22)10-15)13(11-26)9-16-5-7-19(27-16)12-2-1-3-14(8-12)20(23,24)25/h1-10H
InChIKeyZQUXTOOGPNAWTO-UHFFFAOYSA-N
MW408.21 g/mol
LogP7.34
Rot. Bonds3

About 2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile

2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile (PubChem CID 3444138) has the molecular formula C20H10Cl2F3NO and a molecular weight of 408.21 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
PubChem CID3444138
Molecular FormulaC20H10Cl2F3NO
Molecular Weight408.21 g/mol
Exact Mass407.01
IUPAC Name2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H10Cl2F3NO/c21-15-4-6-17(18(22)10-15)13(11-26)9-16-5-7-19(27-16)12-2-1-3-14(8-12)20(23,24)25/h1-10H
InChIKeyZQUXTOOGPNAWTO-UHFFFAOYSA-N
XLogP7.34
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.21
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 4710166
3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 926440
(E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide
CID 700338
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 6071636
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 18863852
2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 3354345
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1120866
2-(4-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2867146
(E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 6197018
N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 4710476
(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile
CID 6006016
2-(4-chlorophenyl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 5168069

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
The IUPAC name of 2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile (CID 3444138) is 2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
The InChIKey is ZQUXTOOGPNAWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2F3NO/c21-15-4-6-17(18(22)10-15)13(11-26)9-16-5-7-19(27-16)12-2-1-3-14(8-12)20(23,24)25/h1-10H.
What are the key properties of 2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile has a molecular weight of 408.21 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3444138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).