2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine

C14H10ClFN2O2S — CID 115984133

IUPAC2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)Cc3cccc(F)c3Cl)oc2c1
InChIInChI=1S/C14H10ClFN2O2S/c15-13-8(2-1-3-10(13)16)7-21(19)14-18-11-5-4-9(17)6-12(11)20-14/h1-6H,7,17H2
InChIKeyQCDQNTTXUSRACC-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.51
Rot. Bonds3

About 2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine

2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine (PubChem CID 115984133) has the molecular formula C14H10ClFN2O2S and a molecular weight of 324.76 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
PubChem CID115984133
Molecular FormulaC14H10ClFN2O2S
Molecular Weight324.76 g/mol
Exact Mass324.01
IUPAC Name2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)Cc3cccc(F)c3Cl)oc2c1
InChIInChI=1S/C14H10ClFN2O2S/c15-13-8(2-1-3-10(13)16)7-21(19)14-18-11-5-4-9(17)6-12(11)20-14/h1-6H,7,17H2
InChIKeyQCDQNTTXUSRACC-UHFFFAOYSA-N
XLogP3.51
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 61367490
2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 102619649
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61496646
2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine
CID 61367875
4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655124
2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 65321598
2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine
CID 115517945
2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61367513
2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 114348621
4-chloro-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655093
4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile
CID 61366929
2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine
CID 61490672

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine (CID 115984133) is 2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine is Nc1ccc2nc(S(=O)Cc3cccc(F)c3Cl)oc2c1.
What is the InChIKey of 2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine?
The InChIKey is QCDQNTTXUSRACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O2S/c15-13-8(2-1-3-10(13)16)7-21(19)14-18-11-5-4-9(17)6-12(11)20-14/h1-6H,7,17H2.
What are the key properties of 2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine?
2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine has a molecular weight of 324.76 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 115984133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).