N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine

C12H16F3NS — CID 60683062

IUPACN-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
SMILESCC(C)NCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NS/c1-9(2)16-6-7-17-11-5-3-4-10(8-11)12(13,14)15/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyXALNEGJYVVWSEC-UHFFFAOYSA-N
MW263.33 g/mol
LogP3.80
Rot. Bonds5

About N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine

N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine (PubChem CID 60683062) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
PubChem CID60683062
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC NameN-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
SMILESCC(C)NCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NS/c1-9(2)16-6-7-17-11-5-3-4-10(8-11)12(13,14)15/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyXALNEGJYVVWSEC-UHFFFAOYSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclopropanamine
CID 60687304
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66219357
N-(propan-2-ylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591950
2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66225210
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230
1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene
CID 43624662
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
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]ethanol
CID 43417001
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene
CID 65011950

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine?
The IUPAC name of N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine (CID 60683062) is N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine.
What is the SMILES notation for N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine?
The canonical SMILES for N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine is CC(C)NCCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine?
The InChIKey is XALNEGJYVVWSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS/c1-9(2)16-6-7-17-11-5-3-4-10(8-11)12(13,14)15/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine?
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine has a molecular weight of 263.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine is sourced from PubChem (CID 60683062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).