2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile

C15H6Cl4FN3 — CID 89300272

IUPAC2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile
SMILESCc1cc(F)c(Nc2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)c(Cl)c1
InChIInChI=1S/C15H6Cl4FN3/c1-6-2-9(16)15(10(20)3-6)23-14-8(5-22)11(17)7(4-21)12(18)13(14)19/h2-3,23H,1H3
InChIKeyDLTRWVZVZNIPHZ-UHFFFAOYSA-N
MW389.04 g/mol
LogP6.23
Rot. Bonds2

About 2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile

2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile (PubChem CID 89300272) has the molecular formula C15H6Cl4FN3 and a molecular weight of 389.04 g/mol. Its IUPAC name is 2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile
PubChem CID89300272
Molecular FormulaC15H6Cl4FN3
Molecular Weight389.04 g/mol
Exact Mass386.93
IUPAC Name2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile
SMILESCc1cc(F)c(Nc2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)c(Cl)c1
InChIInChI=1S/C15H6Cl4FN3/c1-6-2-9(16)15(10(20)3-6)23-14-8(5-22)11(17)7(4-21)12(18)13(14)19/h2-3,23H,1H3
InChIKeyDLTRWVZVZNIPHZ-UHFFFAOYSA-N
XLogP6.23
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.04
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile (CID 89300272) is 2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile is Cc1cc(F)c(Nc2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)c(Cl)c1.
What is the InChIKey of 2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile?
The InChIKey is DLTRWVZVZNIPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl4FN3/c1-6-2-9(16)15(10(20)3-6)23-14-8(5-22)11(17)7(4-21)12(18)13(14)19/h2-3,23H,1H3.
What are the key properties of 2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile?
2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile has a molecular weight of 389.04 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 89300272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).