N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine

C13H18F3NO2S — CID 115848283

IUPACN-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine
SMILESCNC(CCS(C)(=O)=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2S/c1-17-12(7-8-20(2,18)19)9-10-3-5-11(6-4-10)13(14,15)16/h3-6,12,17H,7-9H2,1-2H3
InChIKeyOHSRAOLXVVRDSR-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.27
Rot. Bonds6

About N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine

N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 115848283) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound NameN-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine
PubChem CID115848283
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC NameN-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine
SMILESCNC(CCS(C)(=O)=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2S/c1-17-12(7-8-20(2,18)19)9-10-3-5-11(6-4-10)13(14,15)16/h3-6,12,17H,7-9H2,1-2H3
InChIKeyOHSRAOLXVVRDSR-UHFFFAOYSA-N
XLogP2.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,5,5-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 79953449
N-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-amine
CID 55040773
N-methyl-1-[4-(trifluoromethyl)phenyl]octan-2-amine
CID 114752994
5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 115820554
4-cyclopentyl-N-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine
CID 63528992
N-methyl-5-methylsulfonyl-1-pyridin-4-ylpentan-2-amine
CID 63192370
4-ethyl-N-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-amine
CID 105028112
1-(2-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine
CID 55095130
N-methyl-1-propan-2-yloxy-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 105013128
N-methyl-4-methylsulfonyl-1-pyridin-3-ylbutan-2-amine
CID 62604364
1-cyclobutyl-N-methyl-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 115863531
1-(furan-2-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 105029270

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine (CID 115848283) is N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine is CNC(CCS(C)(=O)=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is OHSRAOLXVVRDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-17-12(7-8-20(2,18)19)9-10-3-5-11(6-4-10)13(14,15)16/h3-6,12,17H,7-9H2,1-2H3.
What are the key properties of N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine?
N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 309.35 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 115848283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).