[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate

C21H25F5N2O3S — CID 19352639

IUPAC[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate
SMILESCCCCCCCCCCc1cnc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(F)c2F)nc1
InChIInChI=1S/C21H25F5N2O3S/c1-2-3-4-5-6-7-8-9-10-15-13-27-20(28-14-15)16-11-12-17(19(23)18(16)22)31-32(29,30)21(24,25)26/h11-14H,2-10H2,1H3
InChIKeyMKJVBJDRTGLSQK-UHFFFAOYSA-N
MW480.50 g/mol
LogP6.33
Rot. Bonds12

About [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate

[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate (PubChem CID 19352639) has the molecular formula C21H25F5N2O3S and a molecular weight of 480.50 g/mol. Its IUPAC name is [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate
PubChem CID19352639
Molecular FormulaC21H25F5N2O3S
Molecular Weight480.50 g/mol
Exact Mass480.15
IUPAC Name[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate
SMILESCCCCCCCCCCc1cnc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(F)c2F)nc1
InChIInChI=1S/C21H25F5N2O3S/c1-2-3-4-5-6-7-8-9-10-15-13-27-20(28-14-15)16-11-12-17(19(23)18(16)22)31-32(29,30)21(24,25)26/h11-14H,2-10H2,1H3
InChIKeyMKJVBJDRTGLSQK-UHFFFAOYSA-N
XLogP6.33
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate (CID 19352639) is [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate is CCCCCCCCCCc1cnc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(F)c2F)nc1.
What is the InChIKey of [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate?
The InChIKey is MKJVBJDRTGLSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F5N2O3S/c1-2-3-4-5-6-7-8-9-10-15-13-27-20(28-14-15)16-11-12-17(19(23)18(16)22)31-32(29,30)21(24,25)26/h11-14H,2-10H2,1H3.
What are the key properties of [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate?
[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate has a molecular weight of 480.50 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 19352639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).