1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol

C16H26FNO2S — CID 143418279

IUPAC1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol
SMILESCO.NC(CF)Cc1ccc(SCC2CCOCC2)cc1
InChIInChI=1S/C15H22FNOS.CH4O/c16-10-14(17)9-12-1-3-15(4-2-12)19-11-13-5-7-18-8-6-13;1-2/h1-4,13-14H,5-11,17H2;2H,1H3
InChIKeyFOOMIRBBOZNZLV-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.65
Rot. Bonds6

About 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol

1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol (PubChem CID 143418279) has the molecular formula C16H26FNO2S and a molecular weight of 315.45 g/mol. Its IUPAC name is 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol.

Molecular Properties

Compound Name1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol
PubChem CID143418279
Molecular FormulaC16H26FNO2S
Molecular Weight315.45 g/mol
Exact Mass315.17
IUPAC Name1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol
SMILESCO.NC(CF)Cc1ccc(SCC2CCOCC2)cc1
InChIInChI=1S/C15H22FNOS.CH4O/c16-10-14(17)9-12-1-3-15(4-2-12)19-11-13-5-7-18-8-6-13;1-2/h1-4,13-14H,5-11,17H2;2H,1H3
InChIKeyFOOMIRBBOZNZLV-UHFFFAOYSA-N
XLogP2.65
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol?
The IUPAC name of 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol (CID 143418279) is 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol.
What is the SMILES notation for 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol?
The canonical SMILES for 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol is CO.NC(CF)Cc1ccc(SCC2CCOCC2)cc1.
What is the InChIKey of 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol?
The InChIKey is FOOMIRBBOZNZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNOS.CH4O/c16-10-14(17)9-12-1-3-15(4-2-12)19-11-13-5-7-18-8-6-13;1-2/h1-4,13-14H,5-11,17H2;2H,1H3.
What are the key properties of 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol?
1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol has a molecular weight of 315.45 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine;methanol is sourced from PubChem (CID 143418279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).