2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine

C14H9BrF2N2OS — CID 106269745

IUPAC2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(SCc3c(F)ccc(Br)c3F)nc2c1
InChIInChI=1S/C14H9BrF2N2OS/c15-9-2-3-10(16)8(13(9)17)6-21-14-19-11-5-7(18)1-4-12(11)20-14/h1-5H,6,18H2
InChIKeyITBGKGDWIXWADQ-UHFFFAOYSA-N
MW371.21 g/mol
LogP4.74
Rot. Bonds3

About 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine

2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine (PubChem CID 106269745) has the molecular formula C14H9BrF2N2OS and a molecular weight of 371.21 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
PubChem CID106269745
Molecular FormulaC14H9BrF2N2OS
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(SCc3c(F)ccc(Br)c3F)nc2c1
InChIInChI=1S/C14H9BrF2N2OS/c15-9-2-3-10(16)8(13(9)17)6-21-14-19-11-5-7(18)1-4-12(11)20-14/h1-5H,6,18H2
InChIKeyITBGKGDWIXWADQ-UHFFFAOYSA-N
XLogP4.74
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 103049426
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 79708840
2-[(2,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62197389
2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62549155
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 105374675
2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
CID 61358883
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62127876
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 79890299
2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine
CID 65444792
5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 106263955
2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79971254
2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine
CID 104565784

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine (CID 106269745) is 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine is Nc1ccc2oc(SCc3c(F)ccc(Br)c3F)nc2c1.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
The InChIKey is ITBGKGDWIXWADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2OS/c15-9-2-3-10(16)8(13(9)17)6-21-14-19-11-5-7(18)1-4-12(11)20-14/h1-5H,6,18H2.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine has a molecular weight of 371.21 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 106269745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).