N-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine

C13H19F2NO3S — CID 115626137

IUPACN-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine
SMILESCCS(=O)(=O)CC(C)NCc1ccccc1OC(F)F
InChIInChI=1S/C13H19F2NO3S/c1-3-20(17,18)9-10(2)16-8-11-6-4-5-7-12(11)19-13(14)15/h4-7,10,13,16H,3,8-9H2,1-2H3
InChIKeyBPPCHBBALWWMQU-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.20
Rot. Bonds8

About N-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine

N-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine (PubChem CID 115626137) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine
PubChem CID115626137
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine
SMILESCCS(=O)(=O)CC(C)NCc1ccccc1OC(F)F
InChIInChI=1S/C13H19F2NO3S/c1-3-20(17,18)9-10(2)16-8-11-6-4-5-7-12(11)19-13(14)15/h4-7,10,13,16H,3,8-9H2,1-2H3
InChIKeyBPPCHBBALWWMQU-UHFFFAOYSA-N
XLogP2.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43177333
2-N-[[2-(difluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945962
N-[[2-(difluoromethoxy)phenyl]methyl]-2,6-dimethylheptan-4-amine
CID 29272296
methyl 2-[[2-(difluoromethoxy)phenyl]methylamino]propanoate
CID 60780590
N-[[2-(difluoromethoxy)phenyl]methyl]-6,6,6-trifluorohexan-2-amine
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tert-butyl N-[2-[[2-(difluoromethoxy)phenyl]methylamino]propyl]carbamate
CID 103387484
(1S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(4-methylphenyl)ethanamine
CID 28661741
1-[2-[[2-(difluoromethoxy)phenyl]methylamino]propyl]pyrrolidin-2-one
CID 60936413
N-[[2-(difluoromethoxy)phenyl]methyl]-1-morpholin-4-ylpropan-2-amine
CID 43675802
2-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylpentan-1-ol
CID 61247131
1-[2-(difluoromethoxy)phenyl]-N-methoxymethanamine
CID 115280691
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CID 93033134

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine (CID 115626137) is N-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine is CCS(=O)(=O)CC(C)NCc1ccccc1OC(F)F.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine?
The InChIKey is BPPCHBBALWWMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3S/c1-3-20(17,18)9-10(2)16-8-11-6-4-5-7-12(11)19-13(14)15/h4-7,10,13,16H,3,8-9H2,1-2H3.
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine?
N-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine has a molecular weight of 307.36 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine is sourced from PubChem (CID 115626137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).