4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine

C14H13BrF2N4O — CID 71008466

IUPAC4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
SMILESCC1(c2cnn(-c3cccc(Br)c3)c2)N=C(N)OCC1(F)F
InChIInChI=1S/C14H13BrF2N4O/c1-13(14(16,17)8-22-12(18)20-13)9-6-19-21(7-9)11-4-2-3-10(15)5-11/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyWTEGQIWTQVYMSS-UHFFFAOYSA-N
MW371.19 g/mol
LogP2.83
Rot. Bonds2

About 4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine

4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine (PubChem CID 71008466) has the molecular formula C14H13BrF2N4O and a molecular weight of 371.19 g/mol. Its IUPAC name is 4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine.

Molecular Properties

Compound Name4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
PubChem CID71008466
Molecular FormulaC14H13BrF2N4O
Molecular Weight371.19 g/mol
Exact Mass370.02
IUPAC Name4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
SMILESCC1(c2cnn(-c3cccc(Br)c3)c2)N=C(N)OCC1(F)F
InChIInChI=1S/C14H13BrF2N4O/c1-13(14(16,17)8-22-12(18)20-13)9-6-19-21(7-9)11-4-2-3-10(15)5-11/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyWTEGQIWTQVYMSS-UHFFFAOYSA-N
XLogP2.83
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The IUPAC name of 4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine (CID 71008466) is 4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine.
What is the SMILES notation for 4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The canonical SMILES for 4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine is CC1(c2cnn(-c3cccc(Br)c3)c2)N=C(N)OCC1(F)F.
What is the InChIKey of 4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The InChIKey is WTEGQIWTQVYMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N4O/c1-13(14(16,17)8-22-12(18)20-13)9-6-19-21(7-9)11-4-2-3-10(15)5-11/h2-7H,8H2,1H3,(H2,18,20).
What are the key properties of 4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine has a molecular weight of 371.19 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine is sourced from PubChem (CID 71008466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).