2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine

C12H16F3NS2 — CID 66219357

IUPAC2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
SMILESCC(CN)SCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NS2/c1-9(8-16)17-5-6-18-11-4-2-3-10(7-11)12(13,14)15/h2-4,7,9H,5-6,8,16H2,1H3
InChIKeyQIXHOIGCDPNEGL-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.88
Rot. Bonds6

About 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine

2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine (PubChem CID 66219357) has the molecular formula C12H16F3NS2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
PubChem CID66219357
Molecular FormulaC12H16F3NS2
Molecular Weight295.39 g/mol
Exact Mass295.07
IUPAC Name2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
SMILESCC(CN)SCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NS2/c1-9(8-16)17-5-6-18-11-4-2-3-10(7-11)12(13,14)15/h2-4,7,9H,5-6,8,16H2,1H3
InChIKeyQIXHOIGCDPNEGL-UHFFFAOYSA-N
XLogP3.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66225210
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
CID 60683062
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]ethanol
CID 43417001
1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene
CID 43624662
2-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 20546638
2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62638705
N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfanylmethanamine
CID 170424534
1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene
CID 105343453
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene
CID 65011950
[1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate
CID 173393479

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine?
The IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine (CID 66219357) is 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine.
What is the SMILES notation for 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine?
The canonical SMILES for 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine is CC(CN)SCCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine?
The InChIKey is QIXHOIGCDPNEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS2/c1-9(8-16)17-5-6-18-11-4-2-3-10(7-11)12(13,14)15/h2-4,7,9H,5-6,8,16H2,1H3.
What are the key properties of 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine?
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine has a molecular weight of 295.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine is sourced from PubChem (CID 66219357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).