1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine

C14H20FNOS — CID 62994996

IUPAC1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine
SMILESCC(N)C(SC1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C14H20FNOS/c1-10(16)14(11-2-4-12(15)5-3-11)18-13-6-8-17-9-7-13/h2-5,10,13-14H,6-9,16H2,1H3
InChIKeyWKMXJMYOHDPZGC-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.13
Rot. Bonds4

About 1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine

1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine (PubChem CID 62994996) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine
PubChem CID62994996
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC Name1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine
SMILESCC(N)C(SC1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C14H20FNOS/c1-10(16)14(11-2-4-12(15)5-3-11)18-13-6-8-17-9-7-13/h2-5,10,13-14H,6-9,16H2,1H3
InChIKeyWKMXJMYOHDPZGC-UHFFFAOYSA-N
XLogP3.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine?
The IUPAC name of 1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine (CID 62994996) is 1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine is CC(N)C(SC1CCOCC1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine?
The InChIKey is WKMXJMYOHDPZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS/c1-10(16)14(11-2-4-12(15)5-3-11)18-13-6-8-17-9-7-13/h2-5,10,13-14H,6-9,16H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine?
1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine has a molecular weight of 269.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-(oxan-4-ylsulfanyl)propan-2-amine is sourced from PubChem (CID 62994996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).