1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate

C36H47F3N2O3 — CID 14745803

IUPAC1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(OCc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C36H47F3N2O3/c1-3-5-7-9-10-11-12-13-15-29-25-40-34(41-26-29)30-21-23-32(24-22-30)43-27-28-17-19-31(20-18-28)35(42)44-33(36(37,38)39)16-14-8-6-4-2/h17-26,33H,3-16,27H2,1-2H3
InChIKeyOELTUZIEPWTUMT-UHFFFAOYSA-N
MW612.78 g/mol
LogP10.46
Rot. Bonds20

About 1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate

1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate (PubChem CID 14745803) has the molecular formula C36H47F3N2O3 and a molecular weight of 612.78 g/mol. Its IUPAC name is 1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Name1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate
PubChem CID14745803
Molecular FormulaC36H47F3N2O3
Molecular Weight612.78 g/mol
Exact Mass612.35
IUPAC Name1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(OCc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C36H47F3N2O3/c1-3-5-7-9-10-11-12-13-15-29-25-40-34(41-26-29)30-21-23-32(24-22-30)43-27-28-17-19-31(20-18-28)35(42)44-33(36(37,38)39)16-14-8-6-4-2/h17-26,33H,3-16,27H2,1-2H3
InChIKeyOELTUZIEPWTUMT-UHFFFAOYSA-N
XLogP10.46
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 510.46
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

Pyrimidine, 5-hexyl-2-[4-(nonyloxy)phenyl]-
CID 3084983
4-[3-(2-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-5-pyrimidinyl)-2-ethylphenyl]butanoic acid
CID 53373573
4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenoxymethyl]-benzoic acid
CID 504029
Pyrimidine, 2-[4-(heptyloxy)phenyl]-5-hexyl-
CID 12238611
Phenol, 4-(4-(dimethoxymethyl)-2-pyrimidinyl)-, 1-benzoate
CID 1491164
3-[3-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]propoxy]benzoic acid
CID 5271420
4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenylethynyl]-benzoic acid
CID 5271423
4-[2-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]ethyl]benzoic acid
CID 5271424
(S)-2-(5-(3-((2-(4-acetylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439713
5-(4-(Pentyloxy)phenyl)-2-(4-pentylphenyl)pyrimidine
CID 36985
4-[4-(Dimethoxymethyl)-2-pyrimidinyl]phenyl 4-fluorobenzenecarboxylate
CID 1491142
(3-Isopropoxyphenyl){1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinyl}methanone
CID 16188221

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate?
The IUPAC name of 1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate (CID 14745803) is 1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate.
What is the SMILES notation for 1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate?
The canonical SMILES for 1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate is CCCCCCCCCCc1cnc(-c2ccc(OCc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of 1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate?
The InChIKey is OELTUZIEPWTUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N2O3/c1-3-5-7-9-10-11-12-13-15-29-25-40-34(41-26-29)30-21-23-32(24-22-30)43-27-28-17-19-31(20-18-28)35(42)44-33(36(37,38)39)16-14-8-6-4-2/h17-26,33H,3-16,27H2,1-2H3.
What are the key properties of 1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate?
1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate has a molecular weight of 612.78 g/mol, XLogP of 10.46, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate is sourced from PubChem (CID 14745803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).