1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine

C13H17F4NS — CID 107288956

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine
SMILESCCCSCC(NC)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NS/c1-3-6-19-8-12(18-2)9-4-5-11(14)10(7-9)13(15,16)17/h4-5,7,12,18H,3,6,8H2,1-2H3
InChIKeyQBDXRAIHQBFPSM-UHFFFAOYSA-N
MW295.35 g/mol
LogP4.25
Rot. Bonds6

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine

1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine (PubChem CID 107288956) has the molecular formula C13H17F4NS and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine
PubChem CID107288956
Molecular FormulaC13H17F4NS
Molecular Weight295.35 g/mol
Exact Mass295.10
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine
SMILESCCCSCC(NC)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NS/c1-3-6-19-8-12(18-2)9-4-5-11(14)10(7-9)13(15,16)17/h4-5,7,12,18H,3,6,8H2,1-2H3
InChIKeyQBDXRAIHQBFPSM-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 54.25
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

1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 115814424
2-cyclopentylsulfanyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine
CID 107288990
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine
CID 107291810
N-methyl-1-phenyl-2-propylsulfanylethanamine
CID 64613859
3,3,3-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 107288813
1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine
CID 65129194
N-methyl-1-(4-propan-2-yloxyphenyl)-2-propylsulfanylethanamine
CID 64615512
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine
CID 64615340
1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine
CID 79697204
2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine
CID 115841034
1-(3-fluoro-4-pyridinyl)-N-methyl-2-propylsulfanylethanamine
CID 104738272
1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 77277521

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine (CID 107288956) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine is CCCSCC(NC)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine?
The InChIKey is QBDXRAIHQBFPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NS/c1-3-6-19-8-12(18-2)9-4-5-11(14)10(7-9)13(15,16)17/h4-5,7,12,18H,3,6,8H2,1-2H3.
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine has a molecular weight of 295.35 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine is sourced from PubChem (CID 107288956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).