[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate

C20H24F3NO3S — CID 58598268

IUPAC[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
SMILESCCC(CC)(c1ccc(N)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C20H24F3NO3S/c1-5-19(6-2,15-7-9-17(24)13(3)11-15)16-8-10-18(14(4)12-16)27-28(25,26)20(21,22)23/h7-12H,5-6,24H2,1-4H3
InChIKeySEWZIMJAMBOGHC-UHFFFAOYSA-N
MW415.48 g/mol
LogP5.22
Rot. Bonds6

About [4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate

[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate (PubChem CID 58598268) has the molecular formula C20H24F3NO3S and a molecular weight of 415.48 g/mol. Its IUPAC name is [4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
PubChem CID58598268
Molecular FormulaC20H24F3NO3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
SMILESCCC(CC)(c1ccc(N)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C20H24F3NO3S/c1-5-19(6-2,15-7-9-17(24)13(3)11-15)16-8-10-18(14(4)12-16)27-28(25,26)20(21,22)23/h7-12H,5-6,24H2,1-4H3
InChIKeySEWZIMJAMBOGHC-UHFFFAOYSA-N
XLogP5.22
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate (CID 58598268) is [4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate is CCC(CC)(c1ccc(N)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1.
What is the InChIKey of [4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate?
The InChIKey is SEWZIMJAMBOGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO3S/c1-5-19(6-2,15-7-9-17(24)13(3)11-15)16-8-10-18(14(4)12-16)27-28(25,26)20(21,22)23/h7-12H,5-6,24H2,1-4H3.
What are the key properties of [4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate?
[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate has a molecular weight of 415.48 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58598268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).