1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine

C13H20FNS — CID 107750658

IUPAC1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine
SMILESCCCCCSc1cccc(F)c1C(C)N
InChIInChI=1S/C13H20FNS/c1-3-4-5-9-16-12-8-6-7-11(14)13(12)10(2)15/h6-8,10H,3-5,9,15H2,1-2H3
InChIKeyNLAQLXZSHUCHCI-UHFFFAOYSA-N
MW241.38 g/mol
LogP4.13
Rot. Bonds6

About 1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine

1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine (PubChem CID 107750658) has the molecular formula C13H20FNS and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine
PubChem CID107750658
Molecular FormulaC13H20FNS
Molecular Weight241.38 g/mol
Exact Mass241.13
IUPAC Name1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine
SMILESCCCCCSc1cccc(F)c1C(C)N
InChIInChI=1S/C13H20FNS/c1-3-4-5-9-16-12-8-6-7-11(14)13(12)10(2)15/h6-8,10H,3-5,9,15H2,1-2H3
InChIKeyNLAQLXZSHUCHCI-UHFFFAOYSA-N
XLogP4.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.13
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-(2-fluoro-6-propylsulfanylphenyl)ethanamine
CID 43189262
3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol
CID 66114322
(1R)-1-[2-fluoro-6-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 55184818
(1R)-1-[2-[(2-chlorophenyl)methylsulfanyl]-6-fluorophenyl]ethanamine
CID 103288688
2-(1-aminoethyl)-3-fluoro-N-methyl-N-pentylaniline
CID 43295036
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1-methylsulfanyl-2-pentylsulfanylbenzene
CID 91655922
1-(3-octylsulfanylphenyl)ethanamine
CID 64662322
(1R)-1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanol
CID 63855818
2-propyl-1,3-bis(tetradecylsulfanyl)benzene
CID 91139382
3-fluoro-4-pentylsulfanylaniline
CID 43303727
(1R)-1-[2-fluoro-6-(2-hydroxyethylsulfanyl)phenyl]ethanol
CID 63836108

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine?
The IUPAC name of 1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine (CID 107750658) is 1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine.
What is the SMILES notation for 1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine?
The canonical SMILES for 1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine is CCCCCSc1cccc(F)c1C(C)N.
What is the InChIKey of 1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine?
The InChIKey is NLAQLXZSHUCHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-3-4-5-9-16-12-8-6-7-11(14)13(12)10(2)15/h6-8,10H,3-5,9,15H2,1-2H3.
What are the key properties of 1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine?
1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine has a molecular weight of 241.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine is sourced from PubChem (CID 107750658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).