N-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine

C14H22FNOS — CID 60691368

IUPACN-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCCSc1ccccc1F
InChIInChI=1S/C14H22FNOS/c1-12(2)17-10-5-8-16-9-11-18-14-7-4-3-6-13(14)15/h3-4,6-7,12,16H,5,8-11H2,1-2H3
InChIKeyNEDCIRLVVKMIQX-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.32
Rot. Bonds9

About N-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine

N-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 60691368) has the molecular formula C14H22FNOS and a molecular weight of 271.40 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine
PubChem CID60691368
Molecular FormulaC14H22FNOS
Molecular Weight271.40 g/mol
Exact Mass271.14
IUPAC NameN-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCCSc1ccccc1F
InChIInChI=1S/C14H22FNOS/c1-12(2)17-10-5-8-16-9-11-18-14-7-4-3-6-13(14)15/h3-4,6-7,12,16H,5,8-11H2,1-2H3
InChIKeyNEDCIRLVVKMIQX-UHFFFAOYSA-N
XLogP3.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.32
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-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine (CID 60691368) is N-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine is CC(C)OCCCNCCSc1ccccc1F.
What is the InChIKey of N-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is NEDCIRLVVKMIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNOS/c1-12(2)17-10-5-8-16-9-11-18-14-7-4-3-6-13(14)15/h3-4,6-7,12,16H,5,8-11H2,1-2H3.
What are the key properties of N-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine?
N-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 271.40 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 60691368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).