[3-(4-aminobutyl)phenyl] trifluoromethanesulfonate

C11H14F3NO3S — CID 89209477

IUPAC[3-(4-aminobutyl)phenyl] trifluoromethanesulfonate
SMILESNCCCCc1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H14F3NO3S/c12-11(13,14)19(16,17)18-10-6-3-5-9(8-10)4-1-2-7-15/h3,5-6,8H,1-2,4,7,15H2
InChIKeyAZESXOQVWGVROA-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.20
Rot. Bonds6

About [3-(4-aminobutyl)phenyl] trifluoromethanesulfonate

[3-(4-aminobutyl)phenyl] trifluoromethanesulfonate (PubChem CID 89209477) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is [3-(4-aminobutyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(4-aminobutyl)phenyl] trifluoromethanesulfonate
PubChem CID89209477
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Name[3-(4-aminobutyl)phenyl] trifluoromethanesulfonate
SMILESNCCCCc1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H14F3NO3S/c12-11(13,14)19(16,17)18-10-6-3-5-9(8-10)4-1-2-7-15/h3,5-6,8H,1-2,4,7,15H2
InChIKeyAZESXOQVWGVROA-UHFFFAOYSA-N
XLogP2.20
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid
CID 91117136
5-(3-phenoxyphenyl)pentan-1-amine
CID 175525700
4-(3-phenylphenyl)butan-1-amine
CID 117324209
[2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate
CID 121224253
3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one
CID 20605201
(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88914802
6-(3-fluorophenyl)hexan-1-amine
CID 95437731
tert-butyl 2-[3-(3-aminopropyl)phenoxy]-2-methylpropanoate
CID 18766464
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
3-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 53434391
(3-ethynylphenyl) trifluoromethanesulfonate
CID 101373123

Frequently Asked Questions

What is the IUPAC name of [3-(4-aminobutyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(4-aminobutyl)phenyl] trifluoromethanesulfonate (CID 89209477) is [3-(4-aminobutyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(4-aminobutyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(4-aminobutyl)phenyl] trifluoromethanesulfonate is NCCCCc1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3-(4-aminobutyl)phenyl] trifluoromethanesulfonate?
The InChIKey is AZESXOQVWGVROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S/c12-11(13,14)19(16,17)18-10-6-3-5-9(8-10)4-1-2-7-15/h3,5-6,8H,1-2,4,7,15H2.
What are the key properties of [3-(4-aminobutyl)phenyl] trifluoromethanesulfonate?
[3-(4-aminobutyl)phenyl] trifluoromethanesulfonate has a molecular weight of 297.30 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminobutyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 89209477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).