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

C14H20F3NO2S — CID 115830913

IUPACN,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCNC(Cc1cccc(C(F)(F)F)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H20F3NO2S/c1-13(2,21(4,19)20)12(18-3)9-10-6-5-7-11(8-10)14(15,16)17/h5-8,12,18H,9H2,1-4H3
InChIKeyQOQIONJNEWSNJB-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.66
Rot. Bonds5

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

N,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 115830913) has the molecular formula C14H20F3NO2S and a molecular weight of 323.38 g/mol. Its IUPAC name is N,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound NameN,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
PubChem CID115830913
Molecular FormulaC14H20F3NO2S
Molecular Weight323.38 g/mol
Exact Mass323.12
IUPAC NameN,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCNC(Cc1cccc(C(F)(F)F)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H20F3NO2S/c1-13(2,21(4,19)20)12(18-3)9-10-6-5-7-11(8-10)14(15,16)17/h5-8,12,18H,9H2,1-4H3
InChIKeyQOQIONJNEWSNJB-UHFFFAOYSA-N
XLogP2.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoro-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 66468158
N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 115850631
3,3-dimethyl-N-propyl-1-[3-(trifluoromethyl)phenyl]pentan-2-amine
CID 115831156
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 55095731
2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 115850671
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 38988975
1-(2-iodopropyl)-3-(trifluoromethyl)benzene
CID 135032501
N-[2-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-2-methylpropan-2-amine
CID 107446774
N-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 62600569
1-(furan-2-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 62717333

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of N,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine (CID 115830913) is N,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for N,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for N,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine is CNC(Cc1cccc(C(F)(F)F)c1)C(C)(C)S(C)(=O)=O.
What is the InChIKey of N,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is QOQIONJNEWSNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2S/c1-13(2,21(4,19)20)12(18-3)9-10-6-5-7-11(8-10)14(15,16)17/h5-8,12,18H,9H2,1-4H3.
What are the key properties of N,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine?
N,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 323.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 115830913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).