6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C16H10BrClF3NO3 — CID 16648796

IUPAC6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H10BrClF3NO3/c17-10-7-14-13(24-3-4-25-14)6-9(10)15(23)22-12-5-8(16(19,20)21)1-2-11(12)18/h1-2,5-7H,3-4H2,(H,22,23)
InChIKeyXKLOUGLVUPUQRC-UHFFFAOYSA-N
MW436.61 g/mol
LogP5.14
Rot. Bonds2

About 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 16648796) has the molecular formula C16H10BrClF3NO3 and a molecular weight of 436.61 g/mol. Its IUPAC name is 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID16648796
Molecular FormulaC16H10BrClF3NO3
Molecular Weight436.61 g/mol
Exact Mass434.95
IUPAC Name6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H10BrClF3NO3/c17-10-7-14-13(24-3-4-25-14)6-9(10)15(23)22-12-5-8(16(19,20)21)1-2-11(12)18/h1-2,5-7H,3-4H2,(H,22,23)
InChIKeyXKLOUGLVUPUQRC-UHFFFAOYSA-N
XLogP5.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.61
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 110682635
3-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 66464004
4-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 132587573
5-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-propoxybenzamide
CID 54787114
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxybenzamide
CID 871827
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 17173190
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide
CID 4175923
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)pyridine-3-carboxamide
CID 110299286
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
1-(4-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17300332
N-[2-bromo-5-(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
CID 71381236

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 16648796) is 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is XKLOUGLVUPUQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClF3NO3/c17-10-7-14-13(24-3-4-25-14)6-9(10)15(23)22-12-5-8(16(19,20)21)1-2-11(12)18/h1-2,5-7H,3-4H2,(H,22,23).
What are the key properties of 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 436.61 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 16648796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).