6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

C21H14ClF4NO3S — CID 145207620

IUPAC6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2c(F)cc(-c3cccc(Cl)c3)cc21
InChIInChI=1S/C21H14ClF4NO3S/c22-16-5-1-3-13(9-16)14-10-18(23)20-19(11-14)27(7-8-30-20)31(28,29)17-6-2-4-15(12-17)21(24,25)26/h1-6,9-12H,7-8H2
InChIKeyXFTQHCQCZOYENO-UHFFFAOYSA-N
MW471.86 g/mol
LogP5.75
Rot. Bonds3

About 6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 145207620) has the molecular formula C21H14ClF4NO3S and a molecular weight of 471.86 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID145207620
Molecular FormulaC21H14ClF4NO3S
Molecular Weight471.86 g/mol
Exact Mass471.03
IUPAC Name6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2c(F)cc(-c3cccc(Cl)c3)cc21
InChIInChI=1S/C21H14ClF4NO3S/c22-16-5-1-3-13(9-16)14-10-18(23)20-19(11-14)27(7-8-30-20)31(28,29)17-6-2-4-15(12-17)21(24,25)26/h1-6,9-12H,7-8H2
InChIKeyXFTQHCQCZOYENO-UHFFFAOYSA-N
XLogP5.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.86
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207651
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;propan-1-ol
CID 145207650
6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207664
6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991320
6-[2-chloro-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991231
6-[2-chloro-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991382
6-bromo-7-chloro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991183
7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991190
7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate
CID 145207410
4-(3-chlorophenyl)sulfonyl-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639406
N-methyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine
CID 166991352

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 145207620) is 6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2c(F)cc(-c3cccc(Cl)c3)cc21.
What is the InChIKey of 6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is XFTQHCQCZOYENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4NO3S/c22-16-5-1-3-13(9-16)14-10-18(23)20-19(11-14)27(7-8-30-20)31(28,29)17-6-2-4-15(12-17)21(24,25)26/h1-6,9-12H,7-8H2.
What are the key properties of 6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 471.86 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 145207620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).