N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methoxybutan-2-amine

C12H19F2NO2S — CID 62734092

IUPACN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methoxybutan-2-amine
SMILESCOCCC(C)NCc1ccc(CSC(F)F)o1
InChIInChI=1S/C12H19F2NO2S/c1-9(5-6-16-2)15-7-10-3-4-11(17-10)8-18-12(13)14/h3-4,9,12,15H,5-8H2,1-2H3
InChIKeyNKQSSJCBYRQEBB-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.25
Rot. Bonds9

About N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methoxybutan-2-amine

N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methoxybutan-2-amine (PubChem CID 62734092) 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]-4-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methoxybutan-2-amine
PubChem CID62734092
Molecular FormulaC12H19F2NO2S
Molecular Weight279.35 g/mol
Exact Mass279.11
IUPAC NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methoxybutan-2-amine
SMILESCOCCC(C)NCc1ccc(CSC(F)F)o1
InChIInChI=1S/C12H19F2NO2S/c1-9(5-6-16-2)15-7-10-3-4-11(17-10)8-18-12(13)14/h3-4,9,12,15H,5-8H2,1-2H3
InChIKeyNKQSSJCBYRQEBB-UHFFFAOYSA-N
XLogP3.25
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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

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Related Compounds

2-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]propan-1-ol
CID 43776345
1-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-methoxymethanamine
CID 82706312
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-thiophen-2-ylpropan-2-amine
CID 43783043
4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine
CID 63378653
(1R)-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(4-fluorophenyl)ethanamine
CID 81350621
(1R)-1-(2-chlorophenyl)-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 81375041
1-(2-bromophenyl)-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 43225293
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,3-dimethylbutan-1-amine
CID 64569884
2-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-N-ethylpropanamide
CID 43225480
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-methylpentan-3-amine
CID 113237061
5-(difluoromethylsulfanylmethyl)-N-methoxyfuran-2-carboxamide
CID 60735591
[5-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]furan-2-yl]methanol
CID 96569409

Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methoxybutan-2-amine?
The IUPAC name of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methoxybutan-2-amine (CID 62734092) is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methoxybutan-2-amine.
What is the SMILES notation for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methoxybutan-2-amine?
The canonical SMILES for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methoxybutan-2-amine is COCCC(C)NCc1ccc(CSC(F)F)o1.
What is the InChIKey of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methoxybutan-2-amine?
The InChIKey is NKQSSJCBYRQEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2S/c1-9(5-6-16-2)15-7-10-3-4-11(17-10)8-18-12(13)14/h3-4,9,12,15H,5-8H2,1-2H3.
What are the key properties of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methoxybutan-2-amine?
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methoxybutan-2-amine has a molecular weight of 279.35 g/mol, XLogP of 3.25, 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]-4-methoxybutan-2-amine is sourced from PubChem (CID 62734092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).