(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone

C16H11BrF3NO2 — CID 156776260

IUPAC(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCOc2cc(Br)ccc21
InChIInChI=1S/C16H11BrF3NO2/c17-12-5-6-13-14(9-12)23-8-7-21(13)15(22)10-1-3-11(4-2-10)16(18,19)20/h1-6,9H,7-8H2
InChIKeyBLONKXCPMCOHTM-UHFFFAOYSA-N
MW386.17 g/mol
LogP4.51
Rot. Bonds1

About (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone

(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 156776260) has the molecular formula C16H11BrF3NO2 and a molecular weight of 386.17 g/mol. Its IUPAC name is (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone
PubChem CID156776260
Molecular FormulaC16H11BrF3NO2
Molecular Weight386.17 g/mol
Exact Mass384.99
IUPAC Name(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCOc2cc(Br)ccc21
InChIInChI=1S/C16H11BrF3NO2/c17-12-5-6-13-14(9-12)23-8-7-21(13)15(22)10-1-3-11(4-2-10)16(18,19)20/h1-6,9H,7-8H2
InChIKeyBLONKXCPMCOHTM-UHFFFAOYSA-N
XLogP4.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.17
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone
CID 84609318
(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone
CID 84609317
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one
CID 71850680
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 97226753
benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 133060509
[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone
CID 82339416
6-methyl-1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroquinolin-4-one
CID 110634868
(3,5-dichloro-4-hydroxyphenyl)-(7-hydroxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 11631472
(4-fluorophenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31839765
(1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 86786615
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-(trifluoromethyl)benzamide
CID 110412476

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone (CID 156776260) is (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCOc2cc(Br)ccc21.
What is the InChIKey of (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is BLONKXCPMCOHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3NO2/c17-12-5-6-13-14(9-12)23-8-7-21(13)15(22)10-1-3-11(4-2-10)16(18,19)20/h1-6,9H,7-8H2.
What are the key properties of (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone?
(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 386.17 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 156776260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).