(3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine

C25H18Cl2F6N2O4 — CID 159735931

IUPAC(3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESFC(F)(F)c1ccc2c(c1)NCCO2.O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H10Cl2F3NO3.C9H8F3NO/c17-10-5-8(6-11(18)14(10)23)15(24)22-3-4-25-13-2-1-9(7-12(13)22)16(19,20)21;10-9(11,12)6-1-2-8-7(5-6)13-3-4-14-8/h1-2,5-7,23H,3-4H2;1-2,5,13H,3-4H2
InChIKeyNBVNHQNPXFVWAQ-UHFFFAOYSA-N
MW595.32 g/mol
LogP7.27
Rot. Bonds1

About (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine

(3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 159735931) has the molecular formula C25H18Cl2F6N2O4 and a molecular weight of 595.32 g/mol. Its IUPAC name is (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID159735931
Molecular FormulaC25H18Cl2F6N2O4
Molecular Weight595.32 g/mol
Exact Mass594.05
IUPAC Name(3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESFC(F)(F)c1ccc2c(c1)NCCO2.O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H10Cl2F3NO3.C9H8F3NO/c17-10-5-8(6-11(18)14(10)23)15(24)22-3-4-25-13-2-1-9(7-12(13)22)16(19,20)21;10-9(11,12)6-1-2-8-7(5-6)13-3-4-14-8/h1-2,5-7,23H,3-4H2;1-2,5,13H,3-4H2
InChIKeyNBVNHQNPXFVWAQ-UHFFFAOYSA-N
XLogP7.27
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.32
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 159735931) is (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine is FC(F)(F)c1ccc2c(c1)NCCO2.O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(C(F)(F)F)cc21.
What is the InChIKey of (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is NBVNHQNPXFVWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3NO3.C9H8F3NO/c17-10-5-8(6-11(18)14(10)23)15(24)22-3-4-25-13-2-1-9(7-12(13)22)16(19,20)21;10-9(11,12)6-1-2-8-7(5-6)13-3-4-14-8/h1-2,5-7,23H,3-4H2;1-2,5,13H,3-4H2.
What are the key properties of (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
(3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 595.32 g/mol, XLogP of 7.27, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 159735931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).