N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine

C13H18F3NO2S — CID 115852186

IUPACN,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
SMILESCNC(c1ccc(C(F)(F)F)cc1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H18F3NO2S/c1-12(2,20(4,18)19)11(17-3)9-5-7-10(8-6-9)13(14,15)16/h5-8,11,17H,1-4H3
InChIKeyRADBHHPSKYYJBB-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.79
Rot. Bonds4

About N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine

N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 115852186) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID115852186
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC NameN,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
SMILESCNC(c1ccc(C(F)(F)F)cc1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H18F3NO2S/c1-12(2,20(4,18)19)11(17-3)9-5-7-10(8-6-9)13(14,15)16/h5-8,11,17H,1-4H3
InChIKeyRADBHHPSKYYJBB-UHFFFAOYSA-N
XLogP2.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-N,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 79197895
N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-amine
CID 102709667
N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 115850631
[2-methyl-2-methylsulfonyl-1-(4-propan-2-ylphenyl)propyl]hydrazine
CID 105304336
[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methyl-2-methylsulfonylpropyl]hydrazine
CID 107292604
N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 135133777
(2R)-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 93280035
2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 43753723
N,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 115830913
2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 122703321
1-[bis(4-tert-butylphenyl)methyl]-4-(trifluoromethyl)benzene
CID 155096011
2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 115850671

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine (CID 115852186) is N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine is CNC(c1ccc(C(F)(F)F)cc1)C(C)(C)S(C)(=O)=O.
What is the InChIKey of N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is RADBHHPSKYYJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-12(2,20(4,18)19)11(17-3)9-5-7-10(8-6-9)13(14,15)16/h5-8,11,17H,1-4H3.
What are the key properties of N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine?
N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 309.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 115852186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).