3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline

C11H13F2NOS — CID 61359848

IUPAC3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline
SMILESNc1cc(F)c(SCC2CCCO2)c(F)c1
InChIInChI=1S/C11H13F2NOS/c12-9-4-7(14)5-10(13)11(9)16-6-8-2-1-3-15-8/h4-5,8H,1-3,6,14H2
InChIKeyJGWORXZFRJCJEO-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.82
Rot. Bonds3

About 3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline

3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline (PubChem CID 61359848) has the molecular formula C11H13F2NOS and a molecular weight of 245.29 g/mol. Its IUPAC name is 3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline
PubChem CID61359848
Molecular FormulaC11H13F2NOS
Molecular Weight245.29 g/mol
Exact Mass245.07
IUPAC Name3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline
SMILESNc1cc(F)c(SCC2CCCO2)c(F)c1
InChIInChI=1S/C11H13F2NOS/c12-9-4-7(14)5-10(13)11(9)16-6-8-2-1-3-15-8/h4-5,8H,1-3,6,14H2
InChIKeyJGWORXZFRJCJEO-UHFFFAOYSA-N
XLogP2.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline?
The IUPAC name of 3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline (CID 61359848) is 3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline is Nc1cc(F)c(SCC2CCCO2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline?
The InChIKey is JGWORXZFRJCJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NOS/c12-9-4-7(14)5-10(13)11(9)16-6-8-2-1-3-15-8/h4-5,8H,1-3,6,14H2.
What are the key properties of 3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline?
3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline has a molecular weight of 245.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 61359848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).