N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine

C12H15F4NO2S — CID 60658322

IUPACN-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C12H15F4NO2S/c1-20-5-4-17-7-8-2-3-9(18-11(13)14)6-10(8)19-12(15)16/h2-3,6,11-12,17H,4-5,7H2,1H3
InChIKeyRINBHDGUMDKOOB-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.34
Rot. Bonds9

About N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine

N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine (PubChem CID 60658322) has the molecular formula C12H15F4NO2S and a molecular weight of 313.32 g/mol. Its IUPAC name is N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine
PubChem CID60658322
Molecular FormulaC12H15F4NO2S
Molecular Weight313.32 g/mol
Exact Mass313.08
IUPAC NameN-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C12H15F4NO2S/c1-20-5-4-17-7-8-2-3-9(18-11(13)14)6-10(8)19-12(15)16/h2-3,6,11-12,17H,4-5,7H2,1H3
InChIKeyRINBHDGUMDKOOB-UHFFFAOYSA-N
XLogP3.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2,4-bis(difluoromethoxy)phenyl]methylamino]-2-methylpropan-2-ol
CID 63932490
methyl 2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]acetate
CID 43503462
1-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724428
(2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol
CID 104980379
1-[2-(difluoromethoxy)-4-methoxyphenyl]-N-methylmethanamine
CID 61270001
N-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine
CID 114414934
2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]propanamide
CID 43402355
N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-1-cyclopropylethanamine
CID 43400195
2,4-bis(difluoromethoxy)-1-methylbenzene
CID 58550750
N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 103933828
N-[[2,4-di(propan-2-yloxy)phenyl]methyl]ethanamine
CID 54804735
N-[[2,4-di(butan-2-yloxy)phenyl]methyl]butan-1-amine
CID 54804883

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine (CID 60658322) is N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine is CSCCNCc1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine?
The InChIKey is RINBHDGUMDKOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO2S/c1-20-5-4-17-7-8-2-3-9(18-11(13)14)6-10(8)19-12(15)16/h2-3,6,11-12,17H,4-5,7H2,1H3.
What are the key properties of N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine?
N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine has a molecular weight of 313.32 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine is sourced from PubChem (CID 60658322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).