3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline

C9H9F2NOS — CID 79327262

IUPAC3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline
SMILESNc1cc(F)c(SC2COC2)c(F)c1
InChIInChI=1S/C9H9F2NOS/c10-7-1-5(12)2-8(11)9(7)14-6-3-13-4-6/h1-2,6H,3-4,12H2
InChIKeyQZYOCKWPSJWGTG-UHFFFAOYSA-N
MW217.24 g/mol
LogP2.04
Rot. Bonds2

About 3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline

3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline (PubChem CID 79327262) has the molecular formula C9H9F2NOS and a molecular weight of 217.24 g/mol. Its IUPAC name is 3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline
PubChem CID79327262
Molecular FormulaC9H9F2NOS
Molecular Weight217.24 g/mol
Exact Mass217.04
IUPAC Name3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline
SMILESNc1cc(F)c(SC2COC2)c(F)c1
InChIInChI=1S/C9H9F2NOS/c10-7-1-5(12)2-8(11)9(7)14-6-3-13-4-6/h1-2,6H,3-4,12H2
InChIKeyQZYOCKWPSJWGTG-UHFFFAOYSA-N
XLogP2.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 79333217
3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline
CID 62720446
2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline
CID 115507652
5-amino-3-chloro-2-(oxetan-3-ylsulfanyl)benzamide
CID 107198794
3-iodo-4-(oxetan-3-ylsulfanyl)aniline
CID 79326933
5-fluoro-2-(oxetan-3-ylsulfanyl)aniline
CID 79326153
3,5-difluoro-4-(oxiran-2-yl)aniline
CID 163884115
3-(2-bromo-4-fluorophenyl)sulfanyloxetane
CID 162523954
5-amino-2-(oxetan-3-ylsulfanyl)benzamide
CID 79327199
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
CID 79906293
3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde
CID 79333448
4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline
CID 79327378

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline?
The IUPAC name of 3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline (CID 79327262) is 3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline?
The canonical SMILES for 3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline is Nc1cc(F)c(SC2COC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline?
The InChIKey is QZYOCKWPSJWGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NOS/c10-7-1-5(12)2-8(11)9(7)14-6-3-13-4-6/h1-2,6H,3-4,12H2.
What are the key properties of 3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline?
3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline has a molecular weight of 217.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(oxetan-3-ylsulfanyl)aniline is sourced from PubChem (CID 79327262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).