N-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine

C15H22FNOS — CID 55240216

IUPACN-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C15H22FNOS/c1-2-7-17-11-12-3-4-15(14(16)10-12)19-13-5-8-18-9-6-13/h3-4,10,13,17H,2,5-9,11H2,1H3
InChIKeyNJCZYDRTKFQFKJ-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.60
Rot. Bonds6

About N-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine

N-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 55240216) has the molecular formula C15H22FNOS and a molecular weight of 283.41 g/mol. Its IUPAC name is N-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID55240216
Molecular FormulaC15H22FNOS
Molecular Weight283.41 g/mol
Exact Mass283.14
IUPAC NameN-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C15H22FNOS/c1-2-7-17-11-12-3-4-15(14(16)10-12)19-13-5-8-18-9-6-13/h3-4,10,13,17H,2,5-9,11H2,1H3
InChIKeyNJCZYDRTKFQFKJ-UHFFFAOYSA-N
XLogP3.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine (CID 55240216) is N-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(SC2CCOCC2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is NJCZYDRTKFQFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNOS/c1-2-7-17-11-12-3-4-15(14(16)10-12)19-13-5-8-18-9-6-13/h3-4,10,13,17H,2,5-9,11H2,1H3.
What are the key properties of N-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 283.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 55240216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).