1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine

C13H18F3NO3S — CID 63320553

IUPAC1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(OCCS(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO3S/c1-9(17)7-10-3-4-12(11(8-10)13(14,15)16)20-5-6-21(2,18)19/h3-4,8-9H,5-7,17H2,1-2H3
InChIKeyHKNNQILTJQEROW-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.02
Rot. Bonds6

About 1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine

1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 63320553) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID63320553
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(OCCS(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO3S/c1-9(17)7-10-3-4-12(11(8-10)13(14,15)16)20-5-6-21(2,18)19/h3-4,8-9H,5-7,17H2,1-2H3
InChIKeyHKNNQILTJQEROW-UHFFFAOYSA-N
XLogP2.02
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]methanamine
CID 63319742
[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 63320226
1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320382
1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 55205483
1-[4-(methoxymethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 65364910
methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320686
1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine
CID 54937433
1-[4-methoxy-3-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-amine
CID 106728370
4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline
CID 61389495
1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine
CID 63326330
1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 81114854
1-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320730

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of 1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine (CID 63320553) is 1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for 1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine is CC(N)Cc1ccc(OCCS(C)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is HKNNQILTJQEROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-9(17)7-10-3-4-12(11(8-10)13(14,15)16)20-5-6-21(2,18)19/h3-4,8-9H,5-7,17H2,1-2H3.
What are the key properties of 1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine?
1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 325.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 63320553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).