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

C13H18F3NS2 — CID 66225210

IUPAC2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
SMILESCC(CN)CSCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NS2/c1-10(8-17)9-18-5-6-19-12-4-2-3-11(7-12)13(14,15)16/h2-4,7,10H,5-6,8-9,17H2,1H3
InChIKeyDDTLXQXDSJWKDX-UHFFFAOYSA-N
MW309.42 g/mol
LogP4.13
Rot. Bonds7

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

2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine (PubChem CID 66225210) has the molecular formula C13H18F3NS2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
PubChem CID66225210
Molecular FormulaC13H18F3NS2
Molecular Weight309.42 g/mol
Exact Mass309.08
IUPAC Name2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
SMILESCC(CN)CSCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NS2/c1-10(8-17)9-18-5-6-19-12-4-2-3-11(7-12)13(14,15)16/h2-4,7,10H,5-6,8-9,17H2,1H3
InChIKeyDDTLXQXDSJWKDX-UHFFFAOYSA-N
XLogP4.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 54.13
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-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66219357
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]ethanol
CID 43417001
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
CID 60683062
2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine
CID 66225217
3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine
CID 66224742
1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene
CID 65011950
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
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine?
The IUPAC name of 2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine (CID 66225210) is 2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine?
The canonical SMILES for 2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine is CC(CN)CSCCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine?
The InChIKey is DDTLXQXDSJWKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS2/c1-10(8-17)9-18-5-6-19-12-4-2-3-11(7-12)13(14,15)16/h2-4,7,10H,5-6,8-9,17H2,1H3.
What are the key properties of 2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine?
2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine has a molecular weight of 309.42 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine is sourced from PubChem (CID 66225210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).