1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine

C12H17F2NO2S — CID 113422166

IUPAC1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine
SMILESCNC(Cc1ccc(F)c(F)c1)C(C)S(C)(=O)=O
InChIInChI=1S/C12H17F2NO2S/c1-8(18(3,16)17)12(15-2)7-9-4-5-10(13)11(14)6-9/h4-6,8,12,15H,7H2,1-3H3
InChIKeyJEUCWLCQKSDKIT-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.53
Rot. Bonds5

About 1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine

1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine (PubChem CID 113422166) has the molecular formula C12H17F2NO2S and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine
PubChem CID113422166
Molecular FormulaC12H17F2NO2S
Molecular Weight277.34 g/mol
Exact Mass277.09
IUPAC Name1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine
SMILESCNC(Cc1ccc(F)c(F)c1)C(C)S(C)(=O)=O
InChIInChI=1S/C12H17F2NO2S/c1-8(18(3,16)17)12(15-2)7-9-4-5-10(13)11(14)6-9/h4-6,8,12,15H,7H2,1-3H3
InChIKeyJEUCWLCQKSDKIT-UHFFFAOYSA-N
XLogP1.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine
CID 113422160
[1-(3-chloro-4-fluorophenyl)-3-methylsulfonylbutan-2-yl]hydrazine
CID 103044368
3-[(3,4-difluorophenyl)methyl]-N,4-dimethylpentan-2-amine
CID 82920845
[1-(3,4-difluorophenyl)-3-methylpentan-2-yl]hydrazine
CID 105219724
(2R)-3-(3,4-difluorophenyl)-N-methyl-2-(methylamino)propanamide
CID 10561294
1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine
CID 104519960
1-cyclohexyl-3-(3,4-difluorophenyl)-1-methoxy-N-methylpropan-2-amine
CID 116771493
1-(3,4-difluorophenyl)-N-ethylpropan-2-amine
CID 24936146
1-(3,4-difluorophenyl)-N-methyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 82923071
1,2-difluoro-4-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)benzene
CID 157379401
methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate
CID 82351619
N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54906046

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine (CID 113422166) is 1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine is CNC(Cc1ccc(F)c(F)c1)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine?
The InChIKey is JEUCWLCQKSDKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S/c1-8(18(3,16)17)12(15-2)7-9-4-5-10(13)11(14)6-9/h4-6,8,12,15H,7H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine?
1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine has a molecular weight of 277.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 113422166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).