2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine

C14H10F2N2OS — CID 61358883

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(SCc3cccc(F)c3F)oc2c1
InChIInChI=1S/C14H10F2N2OS/c15-10-3-1-2-8(13(10)16)7-20-14-18-11-5-4-9(17)6-12(11)19-14/h1-6H,7,17H2
InChIKeyWTJPRHQPFRUCBL-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.98
Rot. Bonds3

About 2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine

2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine (PubChem CID 61358883) has the molecular formula C14H10F2N2OS and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
PubChem CID61358883
Molecular FormulaC14H10F2N2OS
Molecular Weight292.31 g/mol
Exact Mass292.05
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(SCc3cccc(F)c3F)oc2c1
InChIInChI=1S/C14H10F2N2OS/c15-10-3-1-2-8(13(10)16)7-20-14-18-11-5-4-9(17)6-12(11)19-14/h1-6H,7,17H2
InChIKeyWTJPRHQPFRUCBL-UHFFFAOYSA-N
XLogP3.98
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.98
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

3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline
CID 107349771
2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine
CID 61357703
2-[(2,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62197389
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 103049426
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
CID 62160541
2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine
CID 130507814
4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide
CID 61359052
1-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]propan-2-ol
CID 65279309
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 105374675
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 106269745
2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine
CID 65095728
2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 115984133

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine (CID 61358883) is 2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine is Nc1ccc2nc(SCc3cccc(F)c3F)oc2c1.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine?
The InChIKey is WTJPRHQPFRUCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2OS/c15-10-3-1-2-8(13(10)16)7-20-14-18-11-5-4-9(17)6-12(11)19-14/h1-6H,7,17H2.
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine?
2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine has a molecular weight of 292.31 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 61358883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).