5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole

C20H12F5NO2S — CID 142425599

IUPAC5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole
SMILESO=S(c1cccc(C(F)(F)F)c1)N1COc2ccc(-c3cc(F)ccc3F)cc21
InChIInChI=1S/C20H12F5NO2S/c21-14-5-6-17(22)16(10-14)12-4-7-19-18(8-12)26(11-28-19)29(27)15-3-1-2-13(9-15)20(23,24)25/h1-10H,11H2
InChIKeyNLVXVVQEJPJFTI-UHFFFAOYSA-N
MW425.38 g/mol
LogP5.53
Rot. Bonds3

About 5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole

5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole (PubChem CID 142425599) has the molecular formula C20H12F5NO2S and a molecular weight of 425.38 g/mol. Its IUPAC name is 5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole.

Molecular Properties

Compound Name5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole
PubChem CID142425599
Molecular FormulaC20H12F5NO2S
Molecular Weight425.38 g/mol
Exact Mass425.05
IUPAC Name5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole
SMILESO=S(c1cccc(C(F)(F)F)c1)N1COc2ccc(-c3cc(F)ccc3F)cc21
InChIInChI=1S/C20H12F5NO2S/c21-14-5-6-17(22)16(10-14)12-4-7-19-18(8-12)26(11-28-19)29(27)15-3-1-2-13(9-15)20(23,24)25/h1-10H,11H2
InChIKeyNLVXVVQEJPJFTI-UHFFFAOYSA-N
XLogP5.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-4-[3-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazine
CID 145183503
3-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1-carboxylic acid
CID 138596557
6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid
CID 145207639
4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile
CID 138627647
1-(4-fluorophenyl)sulfinyl-3-(trifluoromethyl)benzene
CID 14816295
cis-(1R,2R)-1-tert-butyl-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid
CID 175607429
6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207637
6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid
CID 145207623
[(1S,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopent-3-yn-1-yl]methanediol
CID 145207585
N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide
CID 163587496
6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid
CID 145207539
trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate
CID 175607407

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole?
The IUPAC name of 5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole (CID 142425599) is 5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole.
What is the SMILES notation for 5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole?
The canonical SMILES for 5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole is O=S(c1cccc(C(F)(F)F)c1)N1COc2ccc(-c3cc(F)ccc3F)cc21.
What is the InChIKey of 5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole?
The InChIKey is NLVXVVQEJPJFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5NO2S/c21-14-5-6-17(22)16(10-14)12-4-7-19-18(8-12)26(11-28-19)29(27)15-3-1-2-13(9-15)20(23,24)25/h1-10H,11H2.
What are the key properties of 5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole?
5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole has a molecular weight of 425.38 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfinyl-2H-1,3-benzoxazole is sourced from PubChem (CID 142425599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).