2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine

C15H22F3NS — CID 115518625

IUPAC2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1cccc(SCCCC(F)(F)F)c1
InChIInChI=1S/C15H22F3NS/c1-12(2)10-19-11-13-5-3-6-14(9-13)20-8-4-7-15(16,17)18/h3,5-6,9,12,19H,4,7-8,10-11H2,1-2H3
InChIKeyPDKKEWWTGJMMSJ-UHFFFAOYSA-N
MW305.41 g/mol
LogP4.87
Rot. Bonds8

About 2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine

2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 115518625) has the molecular formula C15H22F3NS and a molecular weight of 305.41 g/mol. Its IUPAC name is 2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID115518625
Molecular FormulaC15H22F3NS
Molecular Weight305.41 g/mol
Exact Mass305.14
IUPAC Name2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1cccc(SCCCC(F)(F)F)c1
InChIInChI=1S/C15H22F3NS/c1-12(2)10-19-11-13-5-3-6-14(9-13)20-8-4-7-15(16,17)18/h3,5-6,9,12,19H,4,7-8,10-11H2,1-2H3
InChIKeyPDKKEWWTGJMMSJ-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 54.87
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

2-methyl-N-[[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 66348139
N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518617
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66346757
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
2-methyl-N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 115943535
2-methyl-N-[[3-(2-propan-2-yloxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349295
2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106458210
N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 66346761
2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349105
2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 114497063
2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346953
N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
CID 66347747

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine (CID 115518625) is 2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine is CC(C)CNCc1cccc(SCCCC(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is PDKKEWWTGJMMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NS/c1-12(2)10-19-11-13-5-3-6-14(9-13)20-8-4-7-15(16,17)18/h3,5-6,9,12,19H,4,7-8,10-11H2,1-2H3.
What are the key properties of 2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine?
2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 305.41 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115518625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).