2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile

C15H10Cl3FN2 — CID 43775118

IUPAC2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)c(Cl)c1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H10Cl3FN2/c1-8(11-5-15(19)14(18)6-13(11)17)21-10-3-2-9(7-20)12(16)4-10/h2-6,8,21H,1H3
InChIKeySZISLGYKURUEPM-UHFFFAOYSA-N
MW343.62 g/mol
LogP5.83
Rot. Bonds3

About 2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile

2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile (PubChem CID 43775118) has the molecular formula C15H10Cl3FN2 and a molecular weight of 343.62 g/mol. Its IUPAC name is 2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile
PubChem CID43775118
Molecular FormulaC15H10Cl3FN2
Molecular Weight343.62 g/mol
Exact Mass341.99
IUPAC Name2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)c(Cl)c1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H10Cl3FN2/c1-8(11-5-15(19)14(18)6-13(11)17)21-10-3-2-9(7-20)12(16)4-10/h2-6,8,21H,1H3
InChIKeySZISLGYKURUEPM-UHFFFAOYSA-N
XLogP5.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.62
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile
CID 133314572
2-chloro-4-[1-(2-methylphenyl)ethylamino]benzonitrile
CID 43347988
4-[1-(2-aminophenyl)ethylamino]-2-chlorobenzonitrile
CID 55151861
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]phenol
CID 43790398
5-[1-(2-chloro-4-fluorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318208
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid
CID 43774350
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1H-indol-5-amine
CID 43768672
2-chloro-5-[1-(2,4-difluorophenyl)ethylamino]benzonitrile
CID 43686866
2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile
CID 115658366
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
CID 43348025
3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline
CID 43762868
2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile
CID 43775126

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile (CID 43775118) is 2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile is CC(Nc1ccc(C#N)c(Cl)c1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile?
The InChIKey is SZISLGYKURUEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3FN2/c1-8(11-5-15(19)14(18)6-13(11)17)21-10-3-2-9(7-20)12(16)4-10/h2-6,8,21H,1H3.
What are the key properties of 2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile?
2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile has a molecular weight of 343.62 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 43775118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).