1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine

C12H8ClF3N2 — CID 54955427

IUPAC1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine
SMILESNc1cc(F)c(Nc2ccc(Cl)c(F)c2)c(F)c1
InChIInChI=1S/C12H8ClF3N2/c13-8-2-1-7(5-9(8)14)18-12-10(15)3-6(17)4-11(12)16/h1-5,18H,17H2
InChIKeyUIMYMEQGGGUDIW-UHFFFAOYSA-N
MW272.66 g/mol
LogP4.08
Rot. Bonds2

About 1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine

1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine (PubChem CID 54955427) has the molecular formula C12H8ClF3N2 and a molecular weight of 272.66 g/mol. Its IUPAC name is 1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine
PubChem CID54955427
Molecular FormulaC12H8ClF3N2
Molecular Weight272.66 g/mol
Exact Mass272.03
IUPAC Name1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine
SMILESNc1cc(F)c(Nc2ccc(Cl)c(F)c2)c(F)c1
InChIInChI=1S/C12H8ClF3N2/c13-8-2-1-7(5-9(8)14)18-12-10(15)3-6(17)4-11(12)16/h1-5,18H,17H2
InChIKeyUIMYMEQGGGUDIW-UHFFFAOYSA-N
XLogP4.08
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.66
LogP ≤ 54.08
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

2,6-dichloro-1-N-(3,4-difluorophenyl)benzene-1,4-diamine
CID 106889883
5-chloro-1-N-(4-chloro-3-fluorophenyl)-6-fluorobenzene-1,2,4-triamine
CID 103552819
4-chloro-3-fluoroaniline
CID 2736511
4-chloro-1-N-(4-chloro-3-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 66077226
3-bromo-2-N-(4-chloro-3-fluorophenyl)pyridine-2,5-diamine
CID 79532378
2,6-difluoro-1-N-phenylbenzene-1,4-diamine
CID 61017044
(4-chloro-3-fluorophenyl)hydrazine
CID 53413991
2-N-(4-chloro-3-fluorophenyl)pyridine-2,5-diamine
CID 61467027
2,6-difluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,4-diamine
CID 114837137
2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine
CID 54902575
1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine
CID 54954908
1-N-(4-chloro-3-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590102

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine?
The IUPAC name of 1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine (CID 54955427) is 1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine?
The canonical SMILES for 1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine is Nc1cc(F)c(Nc2ccc(Cl)c(F)c2)c(F)c1.
What is the InChIKey of 1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine?
The InChIKey is UIMYMEQGGGUDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2/c13-8-2-1-7(5-9(8)14)18-12-10(15)3-6(17)4-11(12)16/h1-5,18H,17H2.
What are the key properties of 1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine?
1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine has a molecular weight of 272.66 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chloro-3-fluorophenyl)-2,6-difluorobenzene-1,4-diamine is sourced from PubChem (CID 54955427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).