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

C11H17F2NO2S — CID 43225142

IUPACN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1ccc(CSC(F)F)o1
InChIInChI=1S/C11H17F2NO2S/c1-15-6-2-5-14-7-9-3-4-10(16-9)8-17-11(12)13/h3-4,11,14H,2,5-8H2,1H3
InChIKeyMNXBTLUDENBLCW-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.86
Rot. Bonds9

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

N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-methoxypropan-1-amine (PubChem CID 43225142) has the molecular formula C11H17F2NO2S and a molecular weight of 265.32 g/mol. Its IUPAC name is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-methoxypropan-1-amine
PubChem CID43225142
Molecular FormulaC11H17F2NO2S
Molecular Weight265.32 g/mol
Exact Mass265.09
IUPAC NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1ccc(CSC(F)F)o1
InChIInChI=1S/C11H17F2NO2S/c1-15-6-2-5-14-7-9-3-4-10(16-9)8-17-11(12)13/h3-4,11,14H,2,5-8H2,1H3
InChIKeyMNXBTLUDENBLCW-UHFFFAOYSA-N
XLogP2.86
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.86
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-methoxypropan-1-amine?
The IUPAC name of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-methoxypropan-1-amine (CID 43225142) is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-methoxypropan-1-amine is COCCCNCc1ccc(CSC(F)F)o1.
What is the InChIKey of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-methoxypropan-1-amine?
The InChIKey is MNXBTLUDENBLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO2S/c1-15-6-2-5-14-7-9-3-4-10(16-9)8-17-11(12)13/h3-4,11,14H,2,5-8H2,1H3.
What are the key properties of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-methoxypropan-1-amine?
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-methoxypropan-1-amine has a molecular weight of 265.32 g/mol, XLogP of 2.86, 9 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-methoxypropan-1-amine is sourced from PubChem (CID 43225142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).