4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine

C12H7F2N3OS — CID 43518925

IUPAC4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine
SMILESNc1ccc(Sc2cc(F)ccc2F)c2nonc12
InChIInChI=1S/C12H7F2N3OS/c13-6-1-2-7(14)10(5-6)19-9-4-3-8(15)11-12(9)17-18-16-11/h1-5H,15H2
InChIKeyMTCOJTAFQLDSTM-UHFFFAOYSA-N
MW279.27 g/mol
LogP3.23
Rot. Bonds2

About 4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine

4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine (PubChem CID 43518925) has the molecular formula C12H7F2N3OS and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine
PubChem CID43518925
Molecular FormulaC12H7F2N3OS
Molecular Weight279.27 g/mol
Exact Mass279.03
IUPAC Name4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine
SMILESNc1ccc(Sc2cc(F)ccc2F)c2nonc12
InChIInChI=1S/C12H7F2N3OS/c13-6-1-2-7(14)10(5-6)19-9-4-3-8(15)11-12(9)17-18-16-11/h1-5H,15H2
InChIKeyMTCOJTAFQLDSTM-UHFFFAOYSA-N
XLogP3.23
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-difluorophenyl)sulfanyl-5-fluoro-4-methylaniline
CID 103591356
(1R)-1-[4-(2,5-difluorophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370213
4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43555542
6-(2,5-difluorophenyl)sulfanyl-2-methoxypyridin-3-amine
CID 43518948
2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid
CID 83206624
1-[2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine
CID 43519087
[4-(2,5-difluorophenyl)sulfanyl-3-fluorophenyl]methanamine
CID 43657658
4-bromo-2-(2,4-difluorophenyl)sulfanylaniline
CID 65342766
ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
CID 82779803
6-(2,5-difluorophenyl)sulfanyl-5-methylpyrimidin-4-amine
CID 80884389
2-(2,5-difluorophenyl)sulfanylpyrimidin-4-amine
CID 116798209
5-chloro-2-(2,4-difluorophenyl)sulfanylaniline
CID 43345451

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine (CID 43518925) is 4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine is Nc1ccc(Sc2cc(F)ccc2F)c2nonc12.
What is the InChIKey of 4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine?
The InChIKey is MTCOJTAFQLDSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2N3OS/c13-6-1-2-7(14)10(5-6)19-9-4-3-8(15)11-12(9)17-18-16-11/h1-5H,15H2.
What are the key properties of 4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine?
4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine has a molecular weight of 279.27 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)sulfanyl-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 43518925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).