[4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate

C19H23F3N2O4S — CID 23238465

IUPAC[4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate
SMILESCCCCCCCCOc1ncc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cn1
InChIInChI=1S/C19H23F3N2O4S/c1-2-3-4-5-6-7-12-27-18-23-13-16(14-24-18)15-8-10-17(11-9-15)28-29(25,26)19(20,21)22/h8-11,13-14H,2-7,12H2,1H3
InChIKeyNKMNKNWENQROGD-UHFFFAOYSA-N
MW432.46 g/mol
LogP5.11
Rot. Bonds11

About [4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate

[4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate (PubChem CID 23238465) has the molecular formula C19H23F3N2O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is [4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate
PubChem CID23238465
Molecular FormulaC19H23F3N2O4S
Molecular Weight432.46 g/mol
Exact Mass432.13
IUPAC Name[4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate
SMILESCCCCCCCCOc1ncc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cn1
InChIInChI=1S/C19H23F3N2O4S/c1-2-3-4-5-6-7-12-27-18-23-13-16(14-24-18)15-8-10-17(11-9-15)28-29(25,26)19(20,21)22/h8-11,13-14H,2-7,12H2,1H3
InChIKeyNKMNKNWENQROGD-UHFFFAOYSA-N
XLogP5.11
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine
CID 22913395
5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine
CID 67864487
5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine
CID 101074691
[4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate
CID 59928940
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
ethyl-dimethyl-[6-[4-(2-octoxypyrimidin-5-yl)phenoxy]hexyl]silane
CID 18964605
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine
CID 18658272
[2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate
CID 87567544
2-dodecoxypyrimidine-5-carboxylic acid
CID 19979019
4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenol
CID 137234830
[4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate
CID 67941444
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 15745204

Frequently Asked Questions

What is the IUPAC name of [4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate (CID 23238465) is [4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate is CCCCCCCCOc1ncc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cn1.
What is the InChIKey of [4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is NKMNKNWENQROGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O4S/c1-2-3-4-5-6-7-12-27-18-23-13-16(14-24-18)15-8-10-17(11-9-15)28-29(25,26)19(20,21)22/h8-11,13-14H,2-7,12H2,1H3.
What are the key properties of [4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate?
[4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 432.46 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 23238465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).