3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline

C9H6F2N2OS — CID 106921442

IUPAC3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1cc(F)c(Sc2ncco2)c(F)c1
InChIInChI=1S/C9H6F2N2OS/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h1-4H,12H2
InChIKeyMDEDDTWVQPVZRH-UHFFFAOYSA-N
MW228.22 g/mol
LogP2.69
Rot. Bonds2

About 3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline

3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline (PubChem CID 106921442) has the molecular formula C9H6F2N2OS and a molecular weight of 228.22 g/mol. Its IUPAC name is 3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
PubChem CID106921442
Molecular FormulaC9H6F2N2OS
Molecular Weight228.22 g/mol
Exact Mass228.02
IUPAC Name3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1cc(F)c(Sc2ncco2)c(F)c1
InChIInChI=1S/C9H6F2N2OS/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h1-4H,12H2
InChIKeyMDEDDTWVQPVZRH-UHFFFAOYSA-N
XLogP2.69
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 52.69
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-fluoro-5-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921372
1-[3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]butan-2-amine
CID 106927064
5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921307
3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921777
3-methoxy-5-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921428
3-ethoxy-5-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921311
(1S)-1-[5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanamine
CID 106923107
2-(1,3-oxazol-2-ylsulfanyl)pyrimidin-4-amine
CID 106928161
5-(1,3-oxazol-2-ylsulfanyl)pyrazin-2-amine
CID 106928163
3,5-difluoro-4-quinolin-4-ylsulfanylaniline
CID 61371227
4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline
CID 79840737
3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106924122

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline?
The IUPAC name of 3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline (CID 106921442) is 3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline?
The canonical SMILES for 3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline is Nc1cc(F)c(Sc2ncco2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline?
The InChIKey is MDEDDTWVQPVZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2OS/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h1-4H,12H2.
What are the key properties of 3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline?
3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline has a molecular weight of 228.22 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 106921442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).