(1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine

C12H18FNOS — CID 104863322

IUPAC(1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine
SMILESCSCCCOc1ccc([C@@H](C)N)cc1F
InChIInChI=1S/C12H18FNOS/c1-9(14)10-4-5-12(11(13)8-10)15-6-3-7-16-2/h4-5,8-9H,3,6-7,14H2,1-2H3/t9-/m1/s1
InChIKeyRETOJEADZSYLEK-SECBINFHSA-N
MW243.35 g/mol
LogP2.98
Rot. Bonds6

About (1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine

(1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine (PubChem CID 104863322) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is (1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine
PubChem CID104863322
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name(1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine
SMILESCSCCCOc1ccc([C@@H](C)N)cc1F
InChIInChI=1S/C12H18FNOS/c1-9(14)10-4-5-12(11(13)8-10)15-6-3-7-16-2/h4-5,8-9H,3,6-7,14H2,1-2H3/t9-/m1/s1
InChIKeyRETOJEADZSYLEK-SECBINFHSA-N
XLogP2.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]hexan-1-ol
CID 107702850
1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine
CID 114209334
(1R)-1-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 82956090
(1S)-1-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]ethanol
CID 104863655
(1R)-1-[3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 104561031
1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471761
(1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 104929522
(1R)-1-[3-fluoro-4-(3-pyridin-4-ylpropoxy)phenyl]ethanamine
CID 29006438
6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708892
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
1-fluoro-2-(3-methylsulfanylpropoxy)benzene
CID 115647517

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine?
The IUPAC name of (1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine (CID 104863322) is (1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine is CSCCCOc1ccc([C@@H](C)N)cc1F.
What is the InChIKey of (1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine?
The InChIKey is RETOJEADZSYLEK-SECBINFHSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-9(14)10-4-5-12(11(13)8-10)15-6-3-7-16-2/h4-5,8-9H,3,6-7,14H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine?
(1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine has a molecular weight of 243.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine is sourced from PubChem (CID 104863322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).