(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate

C25H33F3N2O3 — CID 22913215

IUPAC(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCCc1ccc(-c2ncc(C(=O)OC(COCC)C(F)(F)F)cn2)cc1
InChIInChI=1S/C25H33F3N2O3/c1-3-5-6-7-8-9-10-11-19-12-14-20(15-13-19)23-29-16-21(17-30-23)24(31)33-22(18-32-4-2)25(26,27)28/h12-17,22H,3-11,18H2,1-2H3
InChIKeyRWBKKVGZIDRGMZ-UHFFFAOYSA-N
MW466.54 g/mol
LogP6.56
Rot. Bonds14

About (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate

(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate (PubChem CID 22913215) has the molecular formula C25H33F3N2O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate
PubChem CID22913215
Molecular FormulaC25H33F3N2O3
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC Name(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCCc1ccc(-c2ncc(C(=O)OC(COCC)C(F)(F)F)cn2)cc1
InChIInChI=1S/C25H33F3N2O3/c1-3-5-6-7-8-9-10-11-19-12-14-20(15-13-19)23-29-16-21(17-30-23)24(31)33-22(18-32-4-2)25(26,27)28/h12-17,22H,3-11,18H2,1-2H3
InChIKeyRWBKKVGZIDRGMZ-UHFFFAOYSA-N
XLogP6.56
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate
CID 22913306
[(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate
CID 170080534
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 14745801
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858
(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate
CID 22913559
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
(2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate
CID 22913201
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
[(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate
CID 54114202
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate (CID 22913215) is (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate is CCCCCCCCCc1ccc(-c2ncc(C(=O)OC(COCC)C(F)(F)F)cn2)cc1.
What is the InChIKey of (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate?
The InChIKey is RWBKKVGZIDRGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O3/c1-3-5-6-7-8-9-10-11-19-12-14-20(15-13-19)23-29-16-21(17-30-23)24(31)33-22(18-32-4-2)25(26,27)28/h12-17,22H,3-11,18H2,1-2H3.
What are the key properties of (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate?
(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 6.56, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 22913215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).