8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one

C19H16BrClF3NO3 — CID 66697236

IUPAC8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one
SMILESCC(c1ccc(Br)cc1Cl)C(O)(c1cccc2c1OCC(=O)N2C)C(F)(F)F
InChIInChI=1S/C19H16BrClF3NO3/c1-10(12-7-6-11(20)8-14(12)21)18(27,19(22,23)24)13-4-3-5-15-17(13)28-9-16(26)25(15)2/h3-8,10,27H,9H2,1-2H3
InChIKeyVUCOXILQGAOBDH-UHFFFAOYSA-N
MW478.69 g/mol
LogP5.01
Rot. Bonds3

About 8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one

8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 66697236) has the molecular formula C19H16BrClF3NO3 and a molecular weight of 478.69 g/mol. Its IUPAC name is 8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID66697236
Molecular FormulaC19H16BrClF3NO3
Molecular Weight478.69 g/mol
Exact Mass477.00
IUPAC Name8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one
SMILESCC(c1ccc(Br)cc1Cl)C(O)(c1cccc2c1OCC(=O)N2C)C(F)(F)F
InChIInChI=1S/C19H16BrClF3NO3/c1-10(12-7-6-11(20)8-14(12)21)18(27,19(22,23)24)13-4-3-5-15-17(13)28-9-16(26)25(15)2/h3-8,10,27H,9H2,1-2H3
InChIKeyVUCOXILQGAOBDH-UHFFFAOYSA-N
XLogP5.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.69
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one (CID 66697236) is 8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one is CC(c1ccc(Br)cc1Cl)C(O)(c1cccc2c1OCC(=O)N2C)C(F)(F)F.
What is the InChIKey of 8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is VUCOXILQGAOBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClF3NO3/c1-10(12-7-6-11(20)8-14(12)21)18(27,19(22,23)24)13-4-3-5-15-17(13)28-9-16(26)25(15)2/h3-8,10,27H,9H2,1-2H3.
What are the key properties of 8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one?
8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 478.69 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 66697236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).