3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol

C14H22FNO2S — CID 103785121

IUPAC3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
SMILESCOc1ccc(C(C)NC(C)C(CO)SC)cc1F
InChIInChI=1S/C14H22FNO2S/c1-9(16-10(2)14(8-17)19-4)11-5-6-13(18-3)12(15)7-11/h5-7,9-10,14,16-17H,8H2,1-4H3
InChIKeyWCFGFHFHAXJYGO-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.60
Rot. Bonds7

About 3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol

3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 103785121) has the molecular formula C14H22FNO2S and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
PubChem CID103785121
Molecular FormulaC14H22FNO2S
Molecular Weight287.40 g/mol
Exact Mass287.14
IUPAC Name3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
SMILESCOc1ccc(C(C)NC(C)C(CO)SC)cc1F
InChIInChI=1S/C14H22FNO2S/c1-9(16-10(2)14(8-17)19-4)11-5-6-13(18-3)12(15)7-11/h5-7,9-10,14,16-17H,8H2,1-4H3
InChIKeyWCFGFHFHAXJYGO-UHFFFAOYSA-N
XLogP2.60
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide
CID 103801471
3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol
CID 103785137
(2R)-2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-phenylethanol
CID 103788710
3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103785111
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103717083
(1R)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350630
3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 111755654
(1S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylethanamine
CID 81350523
3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4,4-dimethylpentan-1-ol
CID 104663604
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209
2-fluoro-1-methoxy-4-(1-methylsulfanylethyl)benzene
CID 149183279

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol (CID 103785121) is 3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol is COc1ccc(C(C)NC(C)C(CO)SC)cc1F.
What is the InChIKey of 3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is WCFGFHFHAXJYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2S/c1-9(16-10(2)14(8-17)19-4)11-5-6-13(18-3)12(15)7-11/h5-7,9-10,14,16-17H,8H2,1-4H3.
What are the key properties of 3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 287.40 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 103785121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).