6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine

C15H11BrF3NO2S — CID 145183503

IUPAC6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(Br)cc21
InChIInChI=1S/C15H11BrF3NO2S/c16-11-4-5-14-13(9-11)20(6-7-22-14)23(21)12-3-1-2-10(8-12)15(17,18)19/h1-5,8-9H,6-7H2
InChIKeyKVIIFBXDZPQGLO-UHFFFAOYSA-N
MW406.22 g/mol
LogP4.39
Rot. Bonds2

About 6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine

6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 145183503) has the molecular formula C15H11BrF3NO2S and a molecular weight of 406.22 g/mol. Its IUPAC name is 6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine
PubChem CID145183503
Molecular FormulaC15H11BrF3NO2S
Molecular Weight406.22 g/mol
Exact Mass404.96
IUPAC Name6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(Br)cc21
InChIInChI=1S/C15H11BrF3NO2S/c16-11-4-5-14-13(9-11)20(6-7-22-14)23(21)12-3-1-2-10(8-12)15(17,18)19/h1-5,8-9H,6-7H2
InChIKeyKVIIFBXDZPQGLO-UHFFFAOYSA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole
CID 142425599
(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 156776260
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 97226753
CID 53444038
CID 53444038
6-bromo-7-chloro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991183
6-[2-chloro-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991382
2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine
CID 118728338
6-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207509
6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207651
6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207664
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 25243777
1-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]pyrrolidine
CID 21391063

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine (CID 145183503) is 6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine is O=S(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is KVIIFBXDZPQGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3NO2S/c16-11-4-5-14-13(9-11)20(6-7-22-14)23(21)12-3-1-2-10(8-12)15(17,18)19/h1-5,8-9H,6-7H2.
What are the key properties of 6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine?
6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 406.22 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 145183503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).