2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine

C15H13FN2O2S — CID 114348621

IUPAC2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
SMILESCc1cc(F)ccc1CS(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C15H13FN2O2S/c1-9-6-11(16)3-2-10(9)8-21(19)15-18-13-7-12(17)4-5-14(13)20-15/h2-7H,8,17H2,1H3
InChIKeyLKQIJVCFULCVLI-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.17
Rot. Bonds3

About 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine

2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine (PubChem CID 114348621) has the molecular formula C15H13FN2O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
PubChem CID114348621
Molecular FormulaC15H13FN2O2S
Molecular Weight304.35 g/mol
Exact Mass304.07
IUPAC Name2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
SMILESCc1cc(F)ccc1CS(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C15H13FN2O2S/c1-9-6-11(16)3-2-10(9)8-21(19)15-18-13-7-12(17)4-5-14(13)20-15/h2-7H,8,17H2,1H3
InChIKeyLKQIJVCFULCVLI-UHFFFAOYSA-N
XLogP3.17
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.17
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-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61367513
2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 102619649
2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 65321598
2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61368276
2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine
CID 61367140
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61496646
2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 63984156
2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 115984133
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 105374675
2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine
CID 79960555
2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 61367490
2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide
CID 61367514

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine (CID 114348621) is 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine is Cc1cc(F)ccc1CS(=O)c1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The InChIKey is LKQIJVCFULCVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S/c1-9-6-11(16)3-2-10(9)8-21(19)15-18-13-7-12(17)4-5-14(13)20-15/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine has a molecular weight of 304.35 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 114348621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).