1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine

C12H17F2NO3S — CID 115848460

IUPAC1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine
SMILESCNC(CCS(C)(=O)=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H17F2NO3S/c1-15-11(6-7-19(2,16)17)9-4-3-5-10(8-9)18-12(13)14/h3-5,8,11-12,15H,6-7H2,1-2H3
InChIKeyDLEXKKKMGCVURA-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.98
Rot. Bonds7

About 1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine

1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine (PubChem CID 115848460) has the molecular formula C12H17F2NO3S and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine
PubChem CID115848460
Molecular FormulaC12H17F2NO3S
Molecular Weight293.33 g/mol
Exact Mass293.09
IUPAC Name1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine
SMILESCNC(CCS(C)(=O)=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H17F2NO3S/c1-15-11(6-7-19(2,16)17)9-4-3-5-10(8-9)18-12(13)14/h3-5,8,11-12,15H,6-7H2,1-2H3
InChIKeyDLEXKKKMGCVURA-UHFFFAOYSA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-N-methylpropan-1-amine
CID 114979665
1-[3-(difluoromethoxy)phenyl]-N-methylnonan-1-amine
CID 115835552
1-[3-(difluoromethoxy)phenyl]-N,4-dimethylpent-4-en-1-amine
CID 105039557
2-(4-chlorophenyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine
CID 61065024
1-[3-(difluoromethoxy)phenyl]-N-methyl-2-(4-methylphenyl)ethanamine
CID 61064898
1-[3-(difluoromethoxy)phenyl]-N-methyl-2-propoxyethanamine
CID 105008492
2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]ethanesulfonamide
CID 107651305
1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol
CID 115803658
1-[3-(difluoromethoxy)phenyl]-2-(3-fluorophenyl)-N-methylethanamine
CID 61065406
1-(3-chloro-4-fluorophenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 55182167
2-(2-chlorophenyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine
CID 61077463
1-[3-(difluoromethoxy)phenyl]-N-propylbutan-1-amine
CID 114982290

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine (CID 115848460) is 1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine is CNC(CCS(C)(=O)=O)c1cccc(OC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine?
The InChIKey is DLEXKKKMGCVURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3S/c1-15-11(6-7-19(2,16)17)9-4-3-5-10(8-9)18-12(13)14/h3-5,8,11-12,15H,6-7H2,1-2H3.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine?
1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine has a molecular weight of 293.33 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 115848460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).