6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole

C15H9ClF3NO2S — CID 163212024

IUPAC6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
SMILESO=S(Cc1ccc(C(F)(F)F)cc1)c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C15H9ClF3NO2S/c16-11-5-6-12-13(7-11)22-14(20-12)23(21)8-9-1-3-10(4-2-9)15(17,18)19/h1-7H,8H2
InChIKeyBBMJBYRMUKUVLP-UHFFFAOYSA-N
MW359.76 g/mol
LogP4.81
Rot. Bonds3

About 6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole

6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole (PubChem CID 163212024) has the molecular formula C15H9ClF3NO2S and a molecular weight of 359.76 g/mol. Its IUPAC name is 6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
PubChem CID163212024
Molecular FormulaC15H9ClF3NO2S
Molecular Weight359.76 g/mol
Exact Mass359.00
IUPAC Name6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
SMILESO=S(Cc1ccc(C(F)(F)F)cc1)c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C15H9ClF3NO2S/c16-11-5-6-12-13(7-11)22-14(20-12)23(21)8-9-1-3-10(4-2-9)15(17,18)19/h1-7H,8H2
InChIKeyBBMJBYRMUKUVLP-UHFFFAOYSA-N
XLogP4.81
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.76
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
CID 165390807
5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole
CID 165390740
5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
CID 165390655
2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine
CID 61367875
2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 115984133
2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide
CID 170563630
2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine
CID 115517945
2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 102619649
2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 61367490
1-[(4-bromophenyl)sulfinylmethyl]-4-(trifluoromethyl)benzene
CID 175784498
2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 65321598
3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline
CID 81422207

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole?
The IUPAC name of 6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole (CID 163212024) is 6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole?
The canonical SMILES for 6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole is O=S(Cc1ccc(C(F)(F)F)cc1)c1nc2ccc(Cl)cc2o1.
What is the InChIKey of 6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole?
The InChIKey is BBMJBYRMUKUVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO2S/c16-11-5-6-12-13(7-11)22-14(20-12)23(21)8-9-1-3-10(4-2-9)15(17,18)19/h1-7H,8H2.
What are the key properties of 6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole?
6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole has a molecular weight of 359.76 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole is sourced from PubChem (CID 163212024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).