3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile

C15H10Cl3FN2 — CID 107807600

IUPAC3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1Cl)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H10Cl3FN2/c1-8(14-10(16)3-4-12(19)15(14)18)21-13-5-2-9(7-20)6-11(13)17/h2-6,8,21H,1H3
InChIKeyQFTJFAKTNVKOME-UHFFFAOYSA-N
MW343.62 g/mol
LogP5.83
Rot. Bonds3

About 3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile

3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile (PubChem CID 107807600) has the molecular formula C15H10Cl3FN2 and a molecular weight of 343.62 g/mol. Its IUPAC name is 3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile
PubChem CID107807600
Molecular FormulaC15H10Cl3FN2
Molecular Weight343.62 g/mol
Exact Mass341.99
IUPAC Name3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1Cl)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H10Cl3FN2/c1-8(14-10(16)3-4-12(19)15(14)18)21-13-5-2-9(7-20)6-11(13)17/h2-6,8,21H,1H3
InChIKeyQFTJFAKTNVKOME-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

4-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-fluoroaniline
CID 43716586
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 107807205
2-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-methylaniline
CID 107631308
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline
CID 43545101
3,5-dichloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]aniline
CID 43545046
3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile
CID 107807356
3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline
CID 43545032
4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile
CID 63092617
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
CID 107807565
2,6-dichloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]phenol
CID 107679459

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile (CID 107807600) is 3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile is CC(Nc1ccc(C#N)cc1Cl)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile?
The InChIKey is QFTJFAKTNVKOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3FN2/c1-8(14-10(16)3-4-12(19)15(14)18)21-13-5-2-9(7-20)6-11(13)17/h2-6,8,21H,1H3.
What are the key properties of 3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile?
3-chloro-4-[1-(2,6-dichloro-3-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 3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 107807600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).