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

C12H8ClF3N2 — CID 54954908

IUPAC1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine
SMILESNc1cc(F)c(Nc2ccc(Cl)cc2F)c(F)c1
InChIInChI=1S/C12H8ClF3N2/c13-6-1-2-11(8(14)3-6)18-12-9(15)4-7(17)5-10(12)16/h1-5,18H,17H2
InChIKeyYKWOJSKVJFOBBX-UHFFFAOYSA-N
MW272.66 g/mol
LogP4.08
Rot. Bonds2

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

1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine (PubChem CID 54954908) has the molecular formula C12H8ClF3N2 and a molecular weight of 272.66 g/mol. Its IUPAC name is 1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine
PubChem CID54954908
Molecular FormulaC12H8ClF3N2
Molecular Weight272.66 g/mol
Exact Mass272.03
IUPAC Name1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine
SMILESNc1cc(F)c(Nc2ccc(Cl)cc2F)c(F)c1
InChIInChI=1S/C12H8ClF3N2/c13-6-1-2-11(8(14)3-6)18-12-9(15)4-7(17)5-10(12)16/h1-5,18H,17H2
InChIKeyYKWOJSKVJFOBBX-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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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine?
The IUPAC name of 1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine (CID 54954908) is 1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine?
The canonical SMILES for 1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine is Nc1cc(F)c(Nc2ccc(Cl)cc2F)c(F)c1.
What is the InChIKey of 1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine?
The InChIKey is YKWOJSKVJFOBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2/c13-6-1-2-11(8(14)3-6)18-12-9(15)4-7(17)5-10(12)16/h1-5,18H,17H2.
What are the key properties of 1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine?
1-N-(4-chloro-2-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-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine is sourced from PubChem (CID 54954908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).