2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine

C14H10ClFN2O2S — CID 61496646

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(S(=O)Cc3c(F)cccc3Cl)nc2c1
InChIInChI=1S/C14H10ClFN2O2S/c15-10-2-1-3-11(16)9(10)7-21(19)14-18-12-6-8(17)4-5-13(12)20-14/h1-6H,7,17H2
InChIKeyOFSXCEOWWYTMEM-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.51
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine

2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine (PubChem CID 61496646) has the molecular formula C14H10ClFN2O2S and a molecular weight of 324.76 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
PubChem CID61496646
Molecular FormulaC14H10ClFN2O2S
Molecular Weight324.76 g/mol
Exact Mass324.01
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(S(=O)Cc3c(F)cccc3Cl)nc2c1
InChIInChI=1S/C14H10ClFN2O2S/c15-10-2-1-3-11(16)9(10)7-21(19)14-18-12-6-8(17)4-5-13(12)20-14/h1-6H,7,17H2
InChIKeyOFSXCEOWWYTMEM-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'}

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Related Compounds

2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 65321598
2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61367513
2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 115984133
2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 61367490
2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 114348621
3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191010
2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61368276
2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 102619649
3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935229
2-[(2-chloro-6-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine
CID 83051179
5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole
CID 165390740
4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 81182402

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine (CID 61496646) is 2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine is Nc1ccc2oc(S(=O)Cc3c(F)cccc3Cl)nc2c1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The InChIKey is OFSXCEOWWYTMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O2S/c15-10-2-1-3-11(16)9(10)7-21(19)14-18-12-6-8(17)4-5-13(12)20-14/h1-6H,7,17H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-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-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 61496646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).