N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

C17H21F2NO3S — CID 119108718

IUPACN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2ccc(CSC(F)F)o2)cc1OC
InChIInChI=1S/C17H21F2NO3S/c1-21-15-6-3-12(9-16(15)22-2)7-8-20-10-13-4-5-14(23-13)11-24-17(18)19/h3-6,9,17,20H,7-8,10-11H2,1-2H3
InChIKeyOUWIHAHBACFVDO-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.08
Rot. Bonds10

About N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 119108718) has the molecular formula C17H21F2NO3S and a molecular weight of 357.42 g/mol. Its IUPAC name is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
PubChem CID119108718
Molecular FormulaC17H21F2NO3S
Molecular Weight357.42 g/mol
Exact Mass357.12
IUPAC NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2ccc(CSC(F)F)o2)cc1OC
InChIInChI=1S/C17H21F2NO3S/c1-21-15-6-3-12(9-16(15)22-2)7-8-20-10-13-4-5-14(23-13)11-24-17(18)19/h3-6,9,17,20H,7-8,10-11H2,1-2H3
InChIKeyOUWIHAHBACFVDO-UHFFFAOYSA-N
XLogP4.08
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.08
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

2-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]ethanamine;oxalic acid
CID 17053061
2-(3,4-dimethoxyphenyl)-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]ethanamine
CID 4723460
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(4-methylphenyl)methanamine
CID 43225249
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
2-(3,4-dimethoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 110651537
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
CID 17367733
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60689759
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine
CID 57009511
2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride
CID 2976026
2-(3,4-dimethoxyphenyl)-N-[(6-methoxynaphthalen-2-yl)methyl]ethanamine
CID 17410141
5-(difluoromethylsulfanylmethyl)-N-methoxyfuran-2-carboxamide
CID 60735591

Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (CID 119108718) is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is COc1ccc(CCNCc2ccc(CSC(F)F)o2)cc1OC.
What is the InChIKey of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is OUWIHAHBACFVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3S/c1-21-15-6-3-12(9-16(15)22-2)7-8-20-10-13-4-5-14(23-13)11-24-17(18)19/h3-6,9,17,20H,7-8,10-11H2,1-2H3.
What are the key properties of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 357.42 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 119108718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).