6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one

C16H11BrF3NO3 — CID 167523802

IUPAC6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCOc1ccc(CN2C(=O)C(F)(F)Oc3cc(F)c(Br)cc32)cc1
InChIInChI=1S/C16H11BrF3NO3/c1-23-10-4-2-9(3-5-10)8-21-13-6-11(17)12(18)7-14(13)24-16(19,20)15(21)22/h2-7H,8H2,1H3
InChIKeyUIGOYSSFAVRFQU-UHFFFAOYSA-N
MW402.17 g/mol
LogP4.12
Rot. Bonds3

About 6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one

6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 167523802) has the molecular formula C16H11BrF3NO3 and a molecular weight of 402.17 g/mol. Its IUPAC name is 6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID167523802
Molecular FormulaC16H11BrF3NO3
Molecular Weight402.17 g/mol
Exact Mass400.99
IUPAC Name6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCOc1ccc(CN2C(=O)C(F)(F)Oc3cc(F)c(Br)cc32)cc1
InChIInChI=1S/C16H11BrF3NO3/c1-23-10-4-2-9(3-5-10)8-21-13-6-11(17)12(18)7-14(13)24-16(19,20)15(21)22/h2-7H,8H2,1H3
InChIKeyUIGOYSSFAVRFQU-UHFFFAOYSA-N
XLogP4.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.17
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one
CID 169031235
5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one
CID 172803387
1-[(4-bromo-3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 170735850
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161648
tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 170786639
6-methoxy-1-[(4-methoxyphenyl)methyl]spiro[indole-3,4'-piperidine]-2-one
CID 15982400
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine
CID 175927364
5-bromo-6-fluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-amine
CID 66086489
2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one
CID 167523770
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one (CID 167523802) is 6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one is COc1ccc(CN2C(=O)C(F)(F)Oc3cc(F)c(Br)cc32)cc1.
What is the InChIKey of 6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is UIGOYSSFAVRFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3NO3/c1-23-10-4-2-9(3-5-10)8-21-13-6-11(17)12(18)7-14(13)24-16(19,20)15(21)22/h2-7H,8H2,1H3.
What are the key properties of 6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one?
6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 402.17 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 167523802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).