2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine

C11H11F3N2O2S — CID 115517945

IUPAC2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)CCCC(F)(F)F)oc2c1
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)4-1-5-19(17)10-16-8-3-2-7(15)6-9(8)18-10/h2-3,6H,1,4-5,15H2
InChIKeyOZLCUWVDWHVOOC-UHFFFAOYSA-N
MW292.28 g/mol
LogP2.86
Rot. Bonds4

About 2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine

2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine (PubChem CID 115517945) has the molecular formula C11H11F3N2O2S and a molecular weight of 292.28 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine
PubChem CID115517945
Molecular FormulaC11H11F3N2O2S
Molecular Weight292.28 g/mol
Exact Mass292.05
IUPAC Name2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)CCCC(F)(F)F)oc2c1
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)4-1-5-19(17)10-16-8-3-2-7(15)6-9(8)18-10/h2-3,6H,1,4-5,15H2
InChIKeyOZLCUWVDWHVOOC-UHFFFAOYSA-N
XLogP2.86
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine
CID 61490672
4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile
CID 61366929
2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine
CID 103411789
2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine
CID 61367875
2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 61367490
2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 115984133
2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 102619649
4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 115517948
3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 113327587
2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine
CID 61367140
2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine
CID 64567997
6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
CID 163212024

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine (CID 115517945) is 2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(S(=O)CCCC(F)(F)F)oc2c1.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine?
The InChIKey is OZLCUWVDWHVOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2S/c12-11(13,14)4-1-5-19(17)10-16-8-3-2-7(15)6-9(8)18-10/h2-3,6H,1,4-5,15H2.
What are the key properties of 2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine?
2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine has a molecular weight of 292.28 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 115517945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).