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

C16H10Cl2F3NO3 — CID 11567332

IUPAC(3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESO=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H10Cl2F3NO3/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/h1-2,5-7,23H,3-4H2
InChIKeyZKUHDHRGIZDZNW-UHFFFAOYSA-N
MW392.16 g/mol
LogP4.76
Rot. Bonds1

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

(3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 11567332) has the molecular formula C16H10Cl2F3NO3 and a molecular weight of 392.16 g/mol. Its IUPAC name is (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name(3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID11567332
Molecular FormulaC16H10Cl2F3NO3
Molecular Weight392.16 g/mol
Exact Mass391.00
IUPAC Name(3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESO=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H10Cl2F3NO3/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/h1-2,5-7,23H,3-4H2
InChIKeyZKUHDHRGIZDZNW-UHFFFAOYSA-N
XLogP4.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.16
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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?
The IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 11567332) is (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is 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?
The InChIKey is ZKUHDHRGIZDZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3NO3/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/h1-2,5-7,23H,3-4H2.
What are the key properties of (3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
(3,5-dichloro-4-hydroxyphenyl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 392.16 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 11567332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).