propyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate

C16H15F3N2O3 — CID 139683061

IUPACpropyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate
SMILESCCCOC(=O)c1ccc(-c2ncc(C(O)C(F)(F)F)cn2)cc1
InChIInChI=1S/C16H15F3N2O3/c1-2-7-24-15(23)11-5-3-10(4-6-11)14-20-8-12(9-21-14)13(22)16(17,18)19/h3-6,8-9,13,22H,2,7H2,1H3
InChIKeyBCPQASKMCYTQPO-UHFFFAOYSA-N
MW340.30 g/mol
LogP3.31
Rot. Bonds5

About propyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate

propyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate (PubChem CID 139683061) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is propyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate
PubChem CID139683061
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Namepropyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate
SMILESCCCOC(=O)c1ccc(-c2ncc(C(O)C(F)(F)F)cn2)cc1
InChIInChI=1S/C16H15F3N2O3/c1-2-7-24-15(23)11-5-3-10(4-6-11)14-20-8-12(9-21-14)13(22)16(17,18)19/h3-6,8-9,13,22H,2,7H2,1H3
InChIKeyBCPQASKMCYTQPO-UHFFFAOYSA-N
XLogP3.31
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate
CID 139683062
1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91730810
octyl 4-(5-octylpyrimidin-2-yl)benzoate
CID 139479974
propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
CID 139710752
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
propyl 4-(4-bromophenyl)benzoate
CID 54182451
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
propyl 4-butoxybenzoate
CID 43389566
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
(4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate
CID 20789552
4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730701

Frequently Asked Questions

What is the IUPAC name of propyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate?
The IUPAC name of propyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate (CID 139683061) is propyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate.
What is the SMILES notation for propyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate?
The canonical SMILES for propyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate is CCCOC(=O)c1ccc(-c2ncc(C(O)C(F)(F)F)cn2)cc1.
What is the InChIKey of propyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate?
The InChIKey is BCPQASKMCYTQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-2-7-24-15(23)11-5-3-10(4-6-11)14-20-8-12(9-21-14)13(22)16(17,18)19/h3-6,8-9,13,22H,2,7H2,1H3.
What are the key properties of propyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate?
propyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate has a molecular weight of 340.30 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate is sourced from PubChem (CID 139683061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).