3-(3,3-difluorobutylsulfanyl)aniline

C10H13F2NS — CID 84683028

IUPAC3-(3,3-difluorobutylsulfanyl)aniline
SMILESCC(F)(F)CCSc1cccc(N)c1
InChIInChI=1S/C10H13F2NS/c1-10(11,12)5-6-14-9-4-2-3-8(13)7-9/h2-4,7H,5-6,13H2,1H3
InChIKeySGOSOYGNYQOCMV-UHFFFAOYSA-N
MW217.28 g/mol
LogP3.41
Rot. Bonds4

About 3-(3,3-difluorobutylsulfanyl)aniline

3-(3,3-difluorobutylsulfanyl)aniline (PubChem CID 84683028) has the molecular formula C10H13F2NS and a molecular weight of 217.28 g/mol. Its IUPAC name is 3-(3,3-difluorobutylsulfanyl)aniline.

Molecular Properties

Compound Name3-(3,3-difluorobutylsulfanyl)aniline
PubChem CID84683028
Molecular FormulaC10H13F2NS
Molecular Weight217.28 g/mol
Exact Mass217.07
IUPAC Name3-(3,3-difluorobutylsulfanyl)aniline
SMILESCC(F)(F)CCSc1cccc(N)c1
InChIInChI=1S/C10H13F2NS/c1-10(11,12)5-6-14-9-4-2-3-8(13)7-9/h2-4,7H,5-6,13H2,1H3
InChIKeySGOSOYGNYQOCMV-UHFFFAOYSA-N
XLogP3.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,3-difluorobutylsulfanyl)phenyl]methanamine
CID 84694932
3-(2-fluoro-2-methylpropyl)sulfanylaniline
CID 84669013
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230
[3-(3-fluoro-3-methylbutyl)sulfanylphenyl]methanamine
CID 84691373
4-(3,3-difluorobutylsulfanyl)phenol
CID 84683808
1-(3-aminophenyl)sulfanyl-2-phenylpropan-2-ol
CID 79134142
3-but-2-ynylsulfanylaniline
CID 79133691
3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
CID 79134561
2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol
CID 158437250
3-(3-aminophenyl)sulfanyl-2,2-dimethylpropanehydrazide
CID 79631100
2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346953
3-[(3-aminophenyl)disulfanyl]aniline
CID 11172703

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorobutylsulfanyl)aniline?
The IUPAC name of 3-(3,3-difluorobutylsulfanyl)aniline (CID 84683028) is 3-(3,3-difluorobutylsulfanyl)aniline.
What is the SMILES notation for 3-(3,3-difluorobutylsulfanyl)aniline?
The canonical SMILES for 3-(3,3-difluorobutylsulfanyl)aniline is CC(F)(F)CCSc1cccc(N)c1.
What is the InChIKey of 3-(3,3-difluorobutylsulfanyl)aniline?
The InChIKey is SGOSOYGNYQOCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NS/c1-10(11,12)5-6-14-9-4-2-3-8(13)7-9/h2-4,7H,5-6,13H2,1H3.
What are the key properties of 3-(3,3-difluorobutylsulfanyl)aniline?
3-(3,3-difluorobutylsulfanyl)aniline has a molecular weight of 217.28 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorobutylsulfanyl)aniline is sourced from PubChem (CID 84683028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).