1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine

C15H22FNOS — CID 55261168

IUPAC1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C15H22FNOS/c1-2-12(17)9-11-3-4-15(14(16)10-11)19-13-5-7-18-8-6-13/h3-4,10,12-13H,2,5-9,17H2,1H3
InChIKeyIQEXLUSIFFRDKA-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.38
Rot. Bonds5

About 1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine

1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine (PubChem CID 55261168) has the molecular formula C15H22FNOS and a molecular weight of 283.41 g/mol. Its IUPAC name is 1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine
PubChem CID55261168
Molecular FormulaC15H22FNOS
Molecular Weight283.41 g/mol
Exact Mass283.14
IUPAC Name1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C15H22FNOS/c1-2-12(17)9-11-3-4-15(14(16)10-11)19-13-5-7-18-8-6-13/h3-4,10,12-13H,2,5-9,17H2,1H3
InChIKeyIQEXLUSIFFRDKA-UHFFFAOYSA-N
XLogP3.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine?
The IUPAC name of 1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine (CID 55261168) is 1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine is CCC(N)Cc1ccc(SC2CCOCC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine?
The InChIKey is IQEXLUSIFFRDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNOS/c1-2-12(17)9-11-3-4-15(14(16)10-11)19-13-5-7-18-8-6-13/h3-4,10,12-13H,2,5-9,17H2,1H3.
What are the key properties of 1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine?
1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine has a molecular weight of 283.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]butan-2-amine is sourced from PubChem (CID 55261168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).