3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile

C15H7Cl3FN — CID 67296942

IUPAC3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc(Cl)c1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H7Cl3FN/c16-11-4-5-12(14(18)7-11)10(8-20)6-9-2-1-3-13(17)15(9)19/h1-7H
InChIKeyLFTOPFDPYWISES-UHFFFAOYSA-N
MW326.59 g/mol
LogP5.85
Rot. Bonds2

About 3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile

3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 67296942) has the molecular formula C15H7Cl3FN and a molecular weight of 326.59 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile
PubChem CID67296942
Molecular FormulaC15H7Cl3FN
Molecular Weight326.59 g/mol
Exact Mass324.96
IUPAC Name3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc(Cl)c1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H7Cl3FN/c16-11-4-5-12(14(18)7-11)10(8-20)6-9-2-1-3-13(17)15(9)19/h1-7H
InChIKeyLFTOPFDPYWISES-UHFFFAOYSA-N
XLogP5.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.59
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(5-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)prop-2-enenitrile
CID 166064932
2-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 1483069
3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide
CID 57063759
(Z)-2-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 6017129
(Z)-2-(4-chloro-2-fluorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 167188628
2-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 696764
(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
CID 50867497
(E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 955574
(3-chloro-2-fluorophenyl)-(2,4-dichlorophenyl)methanone
CID 81265376
(E)-2-(2,4-dichlorophenyl)hex-2-enenitrile
CID 119088707
2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
CID 3444138
4-[(Z)-1-cyano-2-(2,4-dichlorophenyl)ethenyl]benzonitrile
CID 967403

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile (CID 67296942) is 3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile is N#CC(=Cc1cccc(Cl)c1F)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile?
The InChIKey is LFTOPFDPYWISES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl3FN/c16-11-4-5-12(14(18)7-11)10(8-20)6-9-2-1-3-13(17)15(9)19/h1-7H.
What are the key properties of 3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile?
3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 326.59 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 67296942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).