[4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate

C10H12F3NO3S — CID 102621080

IUPAC[4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate
SMILESCN(C)c1ccc(COS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H12F3NO3S/c1-14(2)9-5-3-8(4-6-9)7-17-18(15,16)10(11,12)13/h3-6H,7H2,1-2H3
InChIKeyUXAYLUWPNOHDKD-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.12
Rot. Bonds4

About [4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate

[4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate (PubChem CID 102621080) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate
PubChem CID102621080
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name[4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate
SMILESCN(C)c1ccc(COS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H12F3NO3S/c1-14(2)9-5-3-8(4-6-9)7-17-18(15,16)10(11,12)13/h3-6H,7H2,1-2H3
InChIKeyUXAYLUWPNOHDKD-UHFFFAOYSA-N
XLogP2.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-(dimethylamino)phenyl]methyl trifluoromethanesulfonate?
The IUPAC name of [4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate (CID 102621080) is [4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate?
The canonical SMILES for [4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate is CN(C)c1ccc(COS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate?
The InChIKey is UXAYLUWPNOHDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c1-14(2)9-5-3-8(4-6-9)7-17-18(15,16)10(11,12)13/h3-6H,7H2,1-2H3.
What are the key properties of [4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate?
[4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate has a molecular weight of 283.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 102621080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).