N-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine

C15H22FNOS — CID 63814240

IUPACN-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1SC1CCOCC1
InChIInChI=1S/C15H22FNOS/c1-2-7-17-11-12-10-13(16)3-4-15(12)19-14-5-8-18-9-6-14/h3-4,10,14,17H,2,5-9,11H2,1H3
InChIKeyLLOQRCXHPKZKSR-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.60
Rot. Bonds6

About N-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine

N-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 63814240) has the molecular formula C15H22FNOS and a molecular weight of 283.41 g/mol. Its IUPAC name is N-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID63814240
Molecular FormulaC15H22FNOS
Molecular Weight283.41 g/mol
Exact Mass283.14
IUPAC NameN-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1SC1CCOCC1
InChIInChI=1S/C15H22FNOS/c1-2-7-17-11-12-10-13(16)3-4-15(12)19-14-5-8-18-9-6-14/h3-4,10,14,17H,2,5-9,11H2,1H3
InChIKeyLLOQRCXHPKZKSR-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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Related Compounds

N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63813623
[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methanol
CID 63835816
N-[[5-fluoro-2-(oxan-4-yloxy)phenyl]methyl]propan-1-amine
CID 107695883
N-[(2-cyclopentylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 63813322
N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine
CID 55240804
N-[(2-cyclohexylsulfanyl-5-fluorophenyl)methyl]propan-2-amine
CID 63808583
1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine
CID 62996268
3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66128560
N-[(5-fluoro-2-pyridin-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 55240383
N-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine
CID 106926785
N-[[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63813190
N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63806922

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine (CID 63814240) is N-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1cc(F)ccc1SC1CCOCC1.
What is the InChIKey of N-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is LLOQRCXHPKZKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNOS/c1-2-7-17-11-12-10-13(16)3-4-15(12)19-14-5-8-18-9-6-14/h3-4,10,14,17H,2,5-9,11H2,1H3.
What are the key properties of N-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[5-fluoro-2-(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-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63814240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).