2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine

C13H8F2N2OS — CID 79882353

IUPAC2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(Sc3ccc(F)c(F)c3)nc12
InChIInChI=1S/C13H8F2N2OS/c14-8-5-4-7(6-9(8)15)19-13-17-12-10(16)2-1-3-11(12)18-13/h1-6H,16H2
InChIKeyZOTMVOAQCABKLS-UHFFFAOYSA-N
MW278.28 g/mol
LogP3.84
Rot. Bonds2

About 2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine

2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine (PubChem CID 79882353) has the molecular formula C13H8F2N2OS and a molecular weight of 278.28 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine
PubChem CID79882353
Molecular FormulaC13H8F2N2OS
Molecular Weight278.28 g/mol
Exact Mass278.03
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(Sc3ccc(F)c(F)c3)nc12
InChIInChI=1S/C13H8F2N2OS/c14-8-5-4-7(6-9(8)15)19-13-17-12-10(16)2-1-3-11(12)18-13/h1-6H,16H2
InChIKeyZOTMVOAQCABKLS-UHFFFAOYSA-N
XLogP3.84
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine (CID 79882353) is 2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine is Nc1cccc2oc(Sc3ccc(F)c(F)c3)nc12.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine?
The InChIKey is ZOTMVOAQCABKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2OS/c14-8-5-4-7(6-9(8)15)19-13-17-12-10(16)2-1-3-11(12)18-13/h1-6H,16H2.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine?
2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine has a molecular weight of 278.28 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79882353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).