3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine

C16H23F2NS — CID 81417149

IUPAC3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine
SMILESCCNC1CC(c2ccc(SCC(F)F)cc2)C1CC
InChIInChI=1S/C16H23F2NS/c1-3-13-14(9-15(13)19-4-2)11-5-7-12(8-6-11)20-10-16(17)18/h5-8,13-16,19H,3-4,9-10H2,1-2H3
InChIKeyFLHZRLXRJSGVKT-UHFFFAOYSA-N
MW299.43 g/mol
LogP4.54
Rot. Bonds7

About 3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine

3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine (PubChem CID 81417149) has the molecular formula C16H23F2NS and a molecular weight of 299.43 g/mol. Its IUPAC name is 3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine
PubChem CID81417149
Molecular FormulaC16H23F2NS
Molecular Weight299.43 g/mol
Exact Mass299.15
IUPAC Name3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine
SMILESCCNC1CC(c2ccc(SCC(F)F)cc2)C1CC
InChIInChI=1S/C16H23F2NS/c1-3-13-14(9-15(13)19-4-2)11-5-7-12(8-6-11)20-10-16(17)18/h5-8,13-16,19H,3-4,9-10H2,1-2H3
InChIKeyFLHZRLXRJSGVKT-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,2-diethyl-3-(4-fluorophenyl)cyclobutan-1-amine
CID 81416943
N,2-diethyl-3-(4-fluoro-3-methylphenyl)cyclobutan-1-amine
CID 81417663
3-(1,3-dihydro-2-benzofuran-5-yl)-N,2-diethylcyclobutan-1-amine
CID 81418387
3-[4-(2,2-difluoroethylsulfanyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol
CID 81415981
3-(2-bromo-4-fluorophenyl)-N,2-diethylcyclobutan-1-amine
CID 114068499
N,2-diethyl-3-(3-methoxy-4-methylsulfonylphenyl)cyclobutan-1-amine
CID 81416937
3-(3,5-difluorophenyl)-2-ethyl-N-propylcyclobutan-1-amine
CID 81417778
N-ethyl-3-(4-ethylphenyl)-2-methylcyclobutan-1-amine
CID 81417273
N-ethyl-3-phenyl-2-propan-2-ylcyclobutan-1-amine
CID 81421340
N-ethyl-2-(4-propan-2-ylphenyl)cyclohexan-1-amine
CID 63509813
N-ethyl-2-(4-propan-2-ylphenyl)cycloheptan-1-amine
CID 55194988
2-ethyl-N-methyl-3-(3,4,5-trifluorophenyl)cyclobutan-1-amine
CID 81417135

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine?
The IUPAC name of 3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine (CID 81417149) is 3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine.
What is the SMILES notation for 3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine?
The canonical SMILES for 3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine is CCNC1CC(c2ccc(SCC(F)F)cc2)C1CC.
What is the InChIKey of 3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine?
The InChIKey is FLHZRLXRJSGVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NS/c1-3-13-14(9-15(13)19-4-2)11-5-7-12(8-6-11)20-10-16(17)18/h5-8,13-16,19H,3-4,9-10H2,1-2H3.
What are the key properties of 3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine?
3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine has a molecular weight of 299.43 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoroethylsulfanyl)phenyl]-N,2-diethylcyclobutan-1-amine is sourced from PubChem (CID 81417149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).