N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine

C12H17F2NO2S — CID 103915804

IUPACN-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCC(NCCCS(C)(=O)=O)c1cccc(F)c1F
InChIInChI=1S/C12H17F2NO2S/c1-9(15-7-4-8-18(2,16)17)10-5-3-6-11(13)12(10)14/h3,5-6,9,15H,4,7-8H2,1-2H3
InChIKeyPJMCITTZLFFDHQ-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.05
Rot. Bonds6

About N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine

N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine (PubChem CID 103915804) has the molecular formula C12H17F2NO2S and a molecular weight of 277.34 g/mol. Its IUPAC name is N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
PubChem CID103915804
Molecular FormulaC12H17F2NO2S
Molecular Weight277.34 g/mol
Exact Mass277.09
IUPAC NameN-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCC(NCCCS(C)(=O)=O)c1cccc(F)c1F
InChIInChI=1S/C12H17F2NO2S/c1-9(15-7-4-8-18(2,16)17)10-5-3-6-11(13)12(10)14/h3,5-6,9,15H,4,7-8H2,1-2H3
InChIKeyPJMCITTZLFFDHQ-UHFFFAOYSA-N
XLogP2.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81375092
N-[1-(2,3-difluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 103924760
[1-(2,3-difluorophenyl)-4-methylsulfonylbutyl]hydrazine
CID 105290950
N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 103924762
N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 54906241
N-[3-[1-(2,6-difluorophenyl)ethylamino]propyl]methanesulfonamide
CID 103776626
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81372354
3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 81410572
1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
CID 54905464
2,3-difluoro-N-(2-methylsulfonylethyl)benzamide
CID 62650533
N-(2-methylsulfonylethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 54931550
1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 113352661

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine (CID 103915804) is N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine is CC(NCCCS(C)(=O)=O)c1cccc(F)c1F.
What is the InChIKey of N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is PJMCITTZLFFDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S/c1-9(15-7-4-8-18(2,16)17)10-5-3-6-11(13)12(10)14/h3,5-6,9,15H,4,7-8H2,1-2H3.
What are the key properties of N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 277.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 103915804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).