ethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol

C18H18F6N2O3 — CID 162206145

IUPACethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol
SMILESCCOC(=O)c1cc(C(F)(F)F)cc(C)n1.Cc1cc(C(F)(F)F)cc(CO)n1
InChIInChI=1S/C10H10F3NO2.C8H8F3NO/c1-3-16-9(15)8-5-7(10(11,12)13)4-6(2)14-8;1-5-2-6(8(9,10)11)3-7(4-13)12-5/h4-5H,3H2,1-2H3;2-3,13H,4H2,1H3
InChIKeyZSFDXIHXEIKVMT-UHFFFAOYSA-N
MW424.34 g/mol
LogP4.49
Rot. Bonds3

About ethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol

ethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol (PubChem CID 162206145) has the molecular formula C18H18F6N2O3 and a molecular weight of 424.34 g/mol. Its IUPAC name is ethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol.

Molecular Properties

Compound Nameethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol
PubChem CID162206145
Molecular FormulaC18H18F6N2O3
Molecular Weight424.34 g/mol
Exact Mass424.12
IUPAC Nameethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol
SMILESCCOC(=O)c1cc(C(F)(F)F)cc(C)n1.Cc1cc(C(F)(F)F)cc(CO)n1
InChIInChI=1S/C10H10F3NO2.C8H8F3NO/c1-3-16-9(15)8-5-7(10(11,12)13)4-6(2)14-8;1-5-2-6(8(9,10)11)3-7(4-13)12-5/h4-5H,3H2,1-2H3;2-3,13H,4H2,1H3
InChIKeyZSFDXIHXEIKVMT-UHFFFAOYSA-N
XLogP4.49
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 13209521
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CID 91758799
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CID 708731
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CID 14789610
CID 14789610
CID 46317786
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CID 30772742
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CID 45082627
CID 45082627

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol?
The IUPAC name of ethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol (CID 162206145) is ethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol.
What is the SMILES notation for ethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol?
The canonical SMILES for ethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol is CCOC(=O)c1cc(C(F)(F)F)cc(C)n1.Cc1cc(C(F)(F)F)cc(CO)n1.
What is the InChIKey of ethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol?
The InChIKey is ZSFDXIHXEIKVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2.C8H8F3NO/c1-3-16-9(15)8-5-7(10(11,12)13)4-6(2)14-8;1-5-2-6(8(9,10)11)3-7(4-13)12-5/h4-5H,3H2,1-2H3;2-3,13H,4H2,1H3.
What are the key properties of ethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol?
ethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol has a molecular weight of 424.34 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol is sourced from PubChem (CID 162206145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).