4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine

C19H17Cl2F3N2O — CID 89189244

IUPAC4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
SMILESCC1(C)OC(N)=NC(C)(c2c(F)c(Cl)cc(-c3ccccc3)c2Cl)C1(F)F
InChIInChI=1S/C19H17Cl2F3N2O/c1-17(2)19(23,24)18(3,26-16(25)27-17)13-14(21)11(9-12(20)15(13)22)10-7-5-4-6-8-10/h4-9H,1-3H3,(H2,25,26)
InChIKeyISSRQOBTIGKSDM-UHFFFAOYSA-N
MW417.26 g/mol
LogP5.77
Rot. Bonds2

About 4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine

4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine (PubChem CID 89189244) has the molecular formula C19H17Cl2F3N2O and a molecular weight of 417.26 g/mol. Its IUPAC name is 4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine.

Molecular Properties

Compound Name4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
PubChem CID89189244
Molecular FormulaC19H17Cl2F3N2O
Molecular Weight417.26 g/mol
Exact Mass416.07
IUPAC Name4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
SMILESCC1(C)OC(N)=NC(C)(c2c(F)c(Cl)cc(-c3ccccc3)c2Cl)C1(F)F
InChIInChI=1S/C19H17Cl2F3N2O/c1-17(2)19(23,24)18(3,26-16(25)27-17)13-14(21)11(9-12(20)15(13)22)10-7-5-4-6-8-10/h4-9H,1-3H3,(H2,25,26)
InChIKeyISSRQOBTIGKSDM-UHFFFAOYSA-N
XLogP5.77
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.26
LogP ≤ 55.77
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 4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
The IUPAC name of 4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine (CID 89189244) is 4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine.
What is the SMILES notation for 4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
The canonical SMILES for 4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine is CC1(C)OC(N)=NC(C)(c2c(F)c(Cl)cc(-c3ccccc3)c2Cl)C1(F)F.
What is the InChIKey of 4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
The InChIKey is ISSRQOBTIGKSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2O/c1-17(2)19(23,24)18(3,26-16(25)27-17)13-14(21)11(9-12(20)15(13)22)10-7-5-4-6-8-10/h4-9H,1-3H3,(H2,25,26).
What are the key properties of 4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine has a molecular weight of 417.26 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloro-6-fluoro-3-phenylphenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine is sourced from PubChem (CID 89189244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).