3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine

C9H9F5N2S — CID 114187357

IUPAC3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1NCCSC(F)(F)F
InChIInChI=1S/C9H9F5N2S/c10-5-3-6(11)8(15)7(4-5)16-1-2-17-9(12,13)14/h3-4,16H,1-2,15H2
InChIKeySJMWTHCNAPQKSO-UHFFFAOYSA-N
MW272.24 g/mol
LogP3.21
Rot. Bonds4

About 3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine

3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine (PubChem CID 114187357) has the molecular formula C9H9F5N2S and a molecular weight of 272.24 g/mol. Its IUPAC name is 3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
PubChem CID114187357
Molecular FormulaC9H9F5N2S
Molecular Weight272.24 g/mol
Exact Mass272.04
IUPAC Name3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1NCCSC(F)(F)F
InChIInChI=1S/C9H9F5N2S/c10-5-3-6(11)8(15)7(4-5)16-1-2-17-9(12,13)14/h3-4,16H,1-2,15H2
InChIKeySJMWTHCNAPQKSO-UHFFFAOYSA-N
XLogP3.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-1-N-(3-fluoropropyl)benzene-1,2-diamine
CID 130503893
4-fluoro-5-iodo-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 106426519
1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine
CID 115506498
3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine
CID 115506964
1-N-(3-cyclopentylpropyl)-3,5-difluorobenzene-1,2-diamine
CID 114136547
4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 106426443
3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
CID 106428952
methyl 3-(2-amino-3,5-difluoroanilino)propanoate
CID 115506688
3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
CID 114139257
3,5-difluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
CID 115506741
3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 113325255
3,5-difluoro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394020

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine (CID 114187357) is 3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine is Nc1c(F)cc(F)cc1NCCSC(F)(F)F.
What is the InChIKey of 3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine?
The InChIKey is SJMWTHCNAPQKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5N2S/c10-5-3-6(11)8(15)7(4-5)16-1-2-17-9(12,13)14/h3-4,16H,1-2,15H2.
What are the key properties of 3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine?
3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine has a molecular weight of 272.24 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 114187357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).