5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol

C13H21F2NO2S — CID 103859480

IUPAC5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol
SMILESCC(CO)CCCNCc1ccc(CSC(F)F)o1
InChIInChI=1S/C13H21F2NO2S/c1-10(8-17)3-2-6-16-7-11-4-5-12(18-11)9-19-13(14)15/h4-5,10,13,16-17H,2-3,6-9H2,1H3
InChIKeyABMCMIDGKOOOBN-UHFFFAOYSA-N
MW293.38 g/mol
LogP3.23
Rot. Bonds10

About 5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol

5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol (PubChem CID 103859480) has the molecular formula C13H21F2NO2S and a molecular weight of 293.38 g/mol. Its IUPAC name is 5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol.

Molecular Properties

Compound Name5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol
PubChem CID103859480
Molecular FormulaC13H21F2NO2S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol
SMILESCC(CO)CCCNCc1ccc(CSC(F)F)o1
InChIInChI=1S/C13H21F2NO2S/c1-10(8-17)3-2-6-16-7-11-4-5-12(18-11)9-19-13(14)15/h4-5,10,13,16-17H,2-3,6-9H2,1H3
InChIKeyABMCMIDGKOOOBN-UHFFFAOYSA-N
XLogP3.23
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]pentan-1-ol
CID 103859574
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43225173
5-[(5-iodofuran-2-yl)methylamino]-2-methylpentan-1-ol
CID 106157788
methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate
CID 54920813
2-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]propan-1-ol
CID 43776345
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,3-dimethylbutan-1-amine
CID 64569884
5-[[(5-hydroxy-4-methylpentyl)amino]methyl]furan-2-sulfonamide
CID 106158296
1-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butan-2-ol
CID 113492063
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-ethylsulfinylethanamine
CID 113237595
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 60957475
1-[3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]propyl]piperidin-4-ol
CID 119111981
5-(furan-2-ylmethylamino)-2-methylpentan-1-ol
CID 103859513

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol?
The IUPAC name of 5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol (CID 103859480) is 5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol.
What is the SMILES notation for 5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol?
The canonical SMILES for 5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol is CC(CO)CCCNCc1ccc(CSC(F)F)o1.
What is the InChIKey of 5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol?
The InChIKey is ABMCMIDGKOOOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO2S/c1-10(8-17)3-2-6-16-7-11-4-5-12(18-11)9-19-13(14)15/h4-5,10,13,16-17H,2-3,6-9H2,1H3.
What are the key properties of 5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol?
5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol has a molecular weight of 293.38 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol is sourced from PubChem (CID 103859480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).