5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine

C16H16Cl2F4N4O — CID 88604991

IUPAC5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine
SMILESNc1cc(Cl)cc(N)c1C(OC(c1c(N)cc(Cl)cc1N)C(F)F)C(F)F
InChIInChI=1S/C16H16Cl2F4N4O/c17-5-1-7(23)11(8(24)2-5)13(15(19)20)27-14(16(21)22)12-9(25)3-6(18)4-10(12)26/h1-4,13-16H,23-26H2
InChIKeyXQZVZPSTZUONPX-UHFFFAOYSA-N
MW427.23 g/mol
LogP4.65
Rot. Bonds6

About 5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine

5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine (PubChem CID 88604991) has the molecular formula C16H16Cl2F4N4O and a molecular weight of 427.23 g/mol. Its IUPAC name is 5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine
PubChem CID88604991
Molecular FormulaC16H16Cl2F4N4O
Molecular Weight427.23 g/mol
Exact Mass426.06
IUPAC Name5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine
SMILESNc1cc(Cl)cc(N)c1C(OC(c1c(N)cc(Cl)cc1N)C(F)F)C(F)F
InChIInChI=1S/C16H16Cl2F4N4O/c17-5-1-7(23)11(8(24)2-5)13(15(19)20)27-14(16(21)22)12-9(25)3-6(18)4-10(12)26/h1-4,13-16H,23-26H2
InChIKeyXQZVZPSTZUONPX-UHFFFAOYSA-N
XLogP4.65
TPSA113.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.23
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine?
The IUPAC name of 5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine (CID 88604991) is 5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine.
What is the SMILES notation for 5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine?
The canonical SMILES for 5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine is Nc1cc(Cl)cc(N)c1C(OC(c1c(N)cc(Cl)cc1N)C(F)F)C(F)F.
What is the InChIKey of 5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine?
The InChIKey is XQZVZPSTZUONPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2F4N4O/c17-5-1-7(23)11(8(24)2-5)13(15(19)20)27-14(16(21)22)12-9(25)3-6(18)4-10(12)26/h1-4,13-16H,23-26H2.
What are the key properties of 5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine?
5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine has a molecular weight of 427.23 g/mol, XLogP of 4.65, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[1-(2,6-diamino-4-chlorophenyl)-2,2-difluoroethoxy]-2,2-difluoroethyl]benzene-1,3-diamine is sourced from PubChem (CID 88604991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).