N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine

C12H19F2NO2S — CID 43225222

IUPACN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1ccc(CSC(F)F)o1
InChIInChI=1S/C12H19F2NO2S/c1-2-16-7-3-6-15-8-10-4-5-11(17-10)9-18-12(13)14/h4-5,12,15H,2-3,6-9H2,1H3
InChIKeyIIMRHGCZWBQWFL-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.25
Rot. Bonds10

About N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine

N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine (PubChem CID 43225222) has the molecular formula C12H19F2NO2S and a molecular weight of 279.35 g/mol. Its IUPAC name is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine
PubChem CID43225222
Molecular FormulaC12H19F2NO2S
Molecular Weight279.35 g/mol
Exact Mass279.11
IUPAC NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1ccc(CSC(F)F)o1
InChIInChI=1S/C12H19F2NO2S/c1-2-16-7-3-6-15-8-10-4-5-11(17-10)9-18-12(13)14/h4-5,12,15H,2-3,6-9H2,1H3
InChIKeyIIMRHGCZWBQWFL-UHFFFAOYSA-N
XLogP3.25
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine (CID 43225222) is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1ccc(CSC(F)F)o1.
What is the InChIKey of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine?
The InChIKey is IIMRHGCZWBQWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2S/c1-2-16-7-3-6-15-8-10-4-5-11(17-10)9-18-12(13)14/h4-5,12,15H,2-3,6-9H2,1H3.
What are the key properties of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine?
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine has a molecular weight of 279.35 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 43225222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).