1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine

C17H20FNOS — CID 63648836

IUPAC1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine
SMILESCCC(N)C(Oc1ccc(SC)cc1)c1cccc(F)c1
InChIInChI=1S/C17H20FNOS/c1-3-16(19)17(12-5-4-6-13(18)11-12)20-14-7-9-15(21-2)10-8-14/h4-11,16-17H,3,19H2,1-2H3
InChIKeyVQOXNDRSNGQARR-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.41
Rot. Bonds6

About 1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine

1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine (PubChem CID 63648836) has the molecular formula C17H20FNOS and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine
PubChem CID63648836
Molecular FormulaC17H20FNOS
Molecular Weight305.42 g/mol
Exact Mass305.12
IUPAC Name1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine
SMILESCCC(N)C(Oc1ccc(SC)cc1)c1cccc(F)c1
InChIInChI=1S/C17H20FNOS/c1-3-16(19)17(12-5-4-6-13(18)11-12)20-14-7-9-15(21-2)10-8-14/h4-11,16-17H,3,19H2,1-2H3
InChIKeyVQOXNDRSNGQARR-UHFFFAOYSA-N
XLogP4.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluorophenyl)-1-(2-propoxyethoxy)butan-2-amine
CID 63686342
1-(2-chloro-4-methylphenoxy)-1-(3-fluorophenyl)butan-2-amine
CID 62669549
1-(3-fluorophenyl)-1-(3-methylbutoxy)butan-2-amine
CID 55020209
1-(4-bromo-3-fluorophenoxy)-1-(3-chlorophenyl)butan-2-amine
CID 65203639
1-(4-fluorophenyl)-1-phenoxybutan-2-amine
CID 55015456
(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
1-(3-chlorophenoxy)-1-(3-chlorophenyl)butan-2-amine
CID 63457460
1-(5-fluoro-2-methylphenoxy)-1-(3-methylphenyl)butan-2-amine
CID 102980547
1-(3-ethoxyphenoxy)-1-(3-fluorophenyl)propan-2-amine
CID 62338448
1-(2-chloro-4-fluorophenoxy)-1-(3-chlorophenyl)butan-2-amine
CID 63461040
1-(3,4-dimethylcyclohexyl)oxy-1-(3-fluorophenyl)butan-2-amine
CID 64744328
1-(3,4-dichlorophenoxy)-1-(3-methylphenyl)butan-2-amine
CID 63460308

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine?
The IUPAC name of 1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine (CID 63648836) is 1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine.
What is the SMILES notation for 1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine?
The canonical SMILES for 1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine is CCC(N)C(Oc1ccc(SC)cc1)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine?
The InChIKey is VQOXNDRSNGQARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNOS/c1-3-16(19)17(12-5-4-6-13(18)11-12)20-14-7-9-15(21-2)10-8-14/h4-11,16-17H,3,19H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine?
1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine has a molecular weight of 305.42 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-1-(4-methylsulfanylphenoxy)butan-2-amine is sourced from PubChem (CID 63648836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).