methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate

C12H17F2NO3S — CID 54920813

IUPACmethyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate
SMILESCOC(=O)CCCNCc1ccc(CSC(F)F)o1
InChIInChI=1S/C12H17F2NO3S/c1-17-11(16)3-2-6-15-7-9-4-5-10(18-9)8-19-12(13)14/h4-5,12,15H,2-3,6-8H2,1H3
InChIKeyNJVPESCRMAATBH-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.78
Rot. Bonds9

About methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate

methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate (PubChem CID 54920813) has the molecular formula C12H17F2NO3S and a molecular weight of 293.33 g/mol. Its IUPAC name is methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate
PubChem CID54920813
Molecular FormulaC12H17F2NO3S
Molecular Weight293.33 g/mol
Exact Mass293.09
IUPAC Namemethyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate
SMILESCOC(=O)CCCNCc1ccc(CSC(F)F)o1
InChIInChI=1S/C12H17F2NO3S/c1-17-11(16)3-2-6-15-7-9-4-5-10(18-9)8-19-12(13)14/h4-5,12,15H,2-3,6-8H2,1H3
InChIKeyNJVPESCRMAATBH-UHFFFAOYSA-N
XLogP2.78
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43225173
5-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpentan-1-ol
CID 103859480
methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate
CID 60734442
1-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-methoxymethanamine
CID 82706312
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-ethylsulfinylethanamine
CID 113237595
1-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butan-2-ol
CID 113492063
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,3-dimethylbutan-1-amine
CID 64569884
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 119108718
1-[3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]propyl]piperidin-4-ol
CID 119111981
methyl 4-(furan-2-ylmethylamino)butanoate
CID 30403384
N'-cyclopropyl-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-N'-methylethane-1,2-diamine
CID 55140063
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(4-methylphenyl)methanamine
CID 43225249

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate?
The IUPAC name of methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate (CID 54920813) is methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate.
What is the SMILES notation for methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate?
The canonical SMILES for methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate is COC(=O)CCCNCc1ccc(CSC(F)F)o1.
What is the InChIKey of methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate?
The InChIKey is NJVPESCRMAATBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3S/c1-17-11(16)3-2-6-15-7-9-4-5-10(18-9)8-19-12(13)14/h4-5,12,15H,2-3,6-8H2,1H3.
What are the key properties of methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate?
methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate has a molecular weight of 293.33 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butanoate is sourced from PubChem (CID 54920813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).