2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine

C13H10Cl3FN2 — CID 83076284

IUPAC2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H10Cl3FN2/c1-6-2-11(18)8(14)5-12(6)19-13-9(15)3-7(17)4-10(13)16/h2-5,19H,18H2,1H3
InChIKeyBDTXMSFYOUCYKG-UHFFFAOYSA-N
MW319.59 g/mol
LogP5.42
Rot. Bonds2

About 2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine

2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine (PubChem CID 83076284) has the molecular formula C13H10Cl3FN2 and a molecular weight of 319.59 g/mol. Its IUPAC name is 2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine
PubChem CID83076284
Molecular FormulaC13H10Cl3FN2
Molecular Weight319.59 g/mol
Exact Mass317.99
IUPAC Name2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H10Cl3FN2/c1-6-2-11(18)8(14)5-12(6)19-13-9(15)3-7(17)4-10(13)16/h2-5,19H,18H2,1H3
InChIKeyBDTXMSFYOUCYKG-UHFFFAOYSA-N
XLogP5.42
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.59
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-N-(2-fluoro-4-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554521
2-chloro-4-N,5-dimethylbenzene-1,4-diamine
CID 79006794
2-chloro-4-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554524
4,5-dichloro-2-N-(2-chloro-4,6-difluorophenyl)benzene-1,2-diamine
CID 83081059
4-N-(5-bromo-2-methylphenyl)-2-chloro-5-methylbenzene-1,4-diamine
CID 115554624
1-N-(2,6-dichloro-4-fluorophenyl)-2-fluorobenzene-1,4-diamine
CID 83077117
2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine
CID 115554494
1-amino-2-chloro-5-methyl-4-(sulfamoylamino)benzene
CID 114958746
2-N-(2,6-dichloro-4-fluorophenyl)-6-methylpyridine-2,3-diamine
CID 83076948
2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine
CID 102803593
2-chloro-4,5-dimethylaniline
CID 53416768
2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine
CID 113334152

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine (CID 83076284) is 2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine is Cc1cc(N)c(Cl)cc1Nc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine?
The InChIKey is BDTXMSFYOUCYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3FN2/c1-6-2-11(18)8(14)5-12(6)19-13-9(15)3-7(17)4-10(13)16/h2-5,19H,18H2,1H3.
What are the key properties of 2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine?
2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine has a molecular weight of 319.59 g/mol, XLogP of 5.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 83076284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).