4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile

C15H11Cl2FN2 — CID 43681452

IUPAC4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cc(Cl)ccc1C#N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11Cl2FN2/c1-9(10-3-5-14(18)13(17)6-10)20-15-7-12(16)4-2-11(15)8-19/h2-7,9,20H,1H3
InChIKeyWGGCSOPZSNKNFM-UHFFFAOYSA-N
MW309.17 g/mol
LogP5.18
Rot. Bonds3

About 4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile

4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile (PubChem CID 43681452) has the molecular formula C15H11Cl2FN2 and a molecular weight of 309.17 g/mol. Its IUPAC name is 4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
PubChem CID43681452
Molecular FormulaC15H11Cl2FN2
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cc(Cl)ccc1C#N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11Cl2FN2/c1-9(10-3-5-14(18)13(17)6-10)20-15-7-12(16)4-2-11(15)8-19/h2-7,9,20H,1H3
InChIKeyWGGCSOPZSNKNFM-UHFFFAOYSA-N
XLogP5.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.17
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-aminophenyl)ethylamino]-4-chlorobenzonitrile
CID 63081768
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728261
3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43200188
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-fluoroaniline
CID 43122894
5-chloro-N-[1-(4-chlorophenyl)ethyl]-2-fluoroaniline
CID 43381921
4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile
CID 107788207
5-chloro-2-[1-(4-methylphenyl)ethylamino]benzonitrile
CID 55209456
2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile
CID 107533400
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-4-fluorobenzamide
CID 43700812
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3,5,6-tetrafluoroaniline
CID 107643726
4-chloro-2-(pentan-2-ylamino)benzonitrile
CID 43681604
5-[1-(4-chlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318191

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile (CID 43681452) is 4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile is CC(Nc1cc(Cl)ccc1C#N)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile?
The InChIKey is WGGCSOPZSNKNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2/c1-9(10-3-5-14(18)13(17)6-10)20-15-7-12(16)4-2-11(15)8-19/h2-7,9,20H,1H3.
What are the key properties of 4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile?
4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile has a molecular weight of 309.17 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 43681452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).