5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine

C13H18F3NO2S — CID 115820554

IUPAC5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
SMILESCS(=O)(=O)CCCC(N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2S/c1-20(18,19)8-2-3-12(17)9-10-4-6-11(7-5-10)13(14,15)16/h4-7,12H,2-3,8-9,17H2,1H3
InChIKeyBYLLLAUHQTYJRK-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.40
Rot. Bonds6

About 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine

5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine (PubChem CID 115820554) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine.

Molecular Properties

Compound Name5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
PubChem CID115820554
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Name5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
SMILESCS(=O)(=O)CCCC(N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2S/c1-20(18,19)8-2-3-12(17)9-10-4-6-11(7-5-10)13(14,15)16/h4-7,12H,2-3,8-9,17H2,1H3
InChIKeyBYLLLAUHQTYJRK-UHFFFAOYSA-N
XLogP2.40
TPSA60.16 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 ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(3-chloro-2-fluorophenyl)-5-methylsulfonylpentan-2-amine
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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine?
The IUPAC name of 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine (CID 115820554) is 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine.
What is the SMILES notation for 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine?
The canonical SMILES for 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine is CS(=O)(=O)CCCC(N)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine?
The InChIKey is BYLLLAUHQTYJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-20(18,19)8-2-3-12(17)9-10-4-6-11(7-5-10)13(14,15)16/h4-7,12H,2-3,8-9,17H2,1H3.
What are the key properties of 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine?
5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine has a molecular weight of 309.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine is sourced from PubChem (CID 115820554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).