N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride

C12H18ClF2NO2S — CID 71685865

IUPACN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
SMILESCl.FC(F)SCc1ccc(CNCC2CCCO2)o1
InChIInChI=1S/C12H17F2NO2S.ClH/c13-12(14)18-8-11-4-3-10(17-11)7-15-6-9-2-1-5-16-9;/h3-4,9,12,15H,1-2,5-8H2;1H
InChIKeyFEERYLSWTUTGTA-UHFFFAOYSA-N
MW313.80 g/mol
LogP3.43
Rot. Bonds7

About N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride

N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride (PubChem CID 71685865) has the molecular formula C12H18ClF2NO2S and a molecular weight of 313.80 g/mol. Its IUPAC name is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
PubChem CID71685865
Molecular FormulaC12H18ClF2NO2S
Molecular Weight313.80 g/mol
Exact Mass313.07
IUPAC NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
SMILESCl.FC(F)SCc1ccc(CNCC2CCCO2)o1
InChIInChI=1S/C12H17F2NO2S.ClH/c13-12(14)18-8-11-4-3-10(17-11)7-15-6-9-2-1-5-16-9;/h3-4,9,12,15H,1-2,5-8H2;1H
InChIKeyFEERYLSWTUTGTA-UHFFFAOYSA-N
XLogP3.43
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51675631
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(oxan-2-yl)ethanamine
CID 103992949
N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid
CID 17052973
4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17056052
1-(oxolan-2-yl)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]methanamine;hydrochloride
CID 17151637
3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212805
1-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]butan-2-ol
CID 113492063
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 4724559
4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(oxolan-2-yl)morpholine
CID 84594245
N-[(4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 16807190
methyl 4-[5-[[[(2S)-oxolan-2-yl]methylamino]methyl]furan-2-yl]benzoate
CID 8636615
1-(oxolan-2-yl)-N-[(4-propan-2-ylphenyl)methyl]methanamine;hydrochloride
CID 6462943

Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The IUPAC name of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride (CID 71685865) is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The canonical SMILES for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride is Cl.FC(F)SCc1ccc(CNCC2CCCO2)o1.
What is the InChIKey of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The InChIKey is FEERYLSWTUTGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S.ClH/c13-12(14)18-8-11-4-3-10(17-11)7-15-6-9-2-1-5-16-9;/h3-4,9,12,15H,1-2,5-8H2;1H.
What are the key properties of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride has a molecular weight of 313.80 g/mol, XLogP of 3.43, 7 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]-1-(oxolan-2-yl)methanamine;hydrochloride is sourced from PubChem (CID 71685865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).