N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine

C15H23F2NS — CID 104537272

IUPACN-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine
SMILESCSCCCCCCNC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C15H23F2NS/c1-12(13-7-8-14(16)15(17)11-13)18-9-5-3-4-6-10-19-2/h7-8,11-12,18H,3-6,9-10H2,1-2H3
InChIKeyDPOXPFLWCPVTRL-UHFFFAOYSA-N
MW287.42 g/mol
LogP4.54
Rot. Bonds9

About N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine

N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine (PubChem CID 104537272) has the molecular formula C15H23F2NS and a molecular weight of 287.42 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine
PubChem CID104537272
Molecular FormulaC15H23F2NS
Molecular Weight287.42 g/mol
Exact Mass287.15
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine
SMILESCSCCCCCCNC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C15H23F2NS/c1-12(13-7-8-14(16)15(17)11-13)18-9-5-3-4-6-10-19-2/h7-8,11-12,18H,3-6,9-10H2,1-2H3
InChIKeyDPOXPFLWCPVTRL-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 54.54
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-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721432
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721453
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115879339
N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine
CID 43177678
N-[1-(3,4-difluorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 113350434
N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine
CID 104926310
N-[1-(4-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43180866
N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103088204
4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine
CID 115668102
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721526
N-[1-(3,4-difluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103716762
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine (CID 104537272) is N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine is CSCCCCCCNC(C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine?
The InChIKey is DPOXPFLWCPVTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NS/c1-12(13-7-8-14(16)15(17)11-13)18-9-5-3-4-6-10-19-2/h7-8,11-12,18H,3-6,9-10H2,1-2H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine?
N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine has a molecular weight of 287.42 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine is sourced from PubChem (CID 104537272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).