N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine

C13H18F3NO2S — CID 63202218

IUPACN,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine
SMILESCNC(Cc1ccccc1S(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H18F3NO2S/c1-9(2)11(17-3)8-10-6-4-5-7-12(10)20(18,19)13(14,15)16/h4-7,9,11,17H,8H2,1-3H3
InChIKeyIQVMXJASLQLKAN-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.77
Rot. Bonds5

About N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine

N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine (PubChem CID 63202218) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine.

Molecular Properties

Compound NameN,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine
PubChem CID63202218
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC NameN,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine
SMILESCNC(Cc1ccccc1S(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H18F3NO2S/c1-9(2)11(17-3)8-10-6-4-5-7-12(10)20(18,19)13(14,15)16/h4-7,9,11,17H,8H2,1-3H3
InChIKeyIQVMXJASLQLKAN-UHFFFAOYSA-N
XLogP2.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine
CID 63198423
1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one
CID 63198852
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 79267286
1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene
CID 63353845
(2S)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 93044584
1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 43427898
N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline
CID 65027421
1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine
CID 63198608
1-[2-(difluoromethylsulfonyl)phenyl]-N-methylpropan-2-amine
CID 55219614
1-(2-ethylsulfonylphenyl)-N-methylpropan-2-amine
CID 63199723
2-methyl-3-[2-(trifluoromethylsulfonyl)anilino]propan-1-ol
CID 61362995
N-ethyl-2-[3-methyl-2-(propylamino)butyl]benzenesulfonamide
CID 63202001

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine?
The IUPAC name of N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine (CID 63202218) is N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine.
What is the SMILES notation for N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine?
The canonical SMILES for N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine is CNC(Cc1ccccc1S(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine?
The InChIKey is IQVMXJASLQLKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-9(2)11(17-3)8-10-6-4-5-7-12(10)20(18,19)13(14,15)16/h4-7,9,11,17H,8H2,1-3H3.
What are the key properties of N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine?
N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine has a molecular weight of 309.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine is sourced from PubChem (CID 63202218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).