methyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate

C9H5F6NO4 — CID 134680560

IUPACmethyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)ncc(O)c1OC(F)(F)F
InChIInChI=1S/C9H5F6NO4/c1-19-7(18)4-5(20-9(13,14)15)3(17)2-16-6(4)8(10,11)12/h2,17H,1H3
InChIKeyBINNRUBIKDDRLV-UHFFFAOYSA-N
MW305.13 g/mol
LogP2.49
Rot. Bonds2

About methyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate

methyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 134680560) has the molecular formula C9H5F6NO4 and a molecular weight of 305.13 g/mol. Its IUPAC name is methyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID134680560
Molecular FormulaC9H5F6NO4
Molecular Weight305.13 g/mol
Exact Mass305.01
IUPAC Namemethyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)ncc(O)c1OC(F)(F)F
InChIInChI=1S/C9H5F6NO4/c1-19-7(18)4-5(20-9(13,14)15)3(17)2-16-6(4)8(10,11)12/h2,17H,1H3
InChIKeyBINNRUBIKDDRLV-UHFFFAOYSA-N
XLogP2.49
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134669027
methyl 2-(difluoromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134660809
methyl 5-methoxy-4-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668443
5-methoxy-3-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylic acid
CID 134665255
methyl 5-fluoro-3-methyl-2-(trifluoromethyl)pyridine-4-carboxylate
CID 169249087
methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134659469
methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134661548
2-(difluoromethyl)-5-hydroxy-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118842969
methyl 2-[5-hydroxy-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659697
methyl 4-amino-2-(trifluoromethyl)pyridine-3-carboxylate
CID 59553883
methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668327
ethyl 4-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134679107

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate (CID 134680560) is methyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)(F)F)ncc(O)c1OC(F)(F)F.
What is the InChIKey of methyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is BINNRUBIKDDRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO4/c1-19-7(18)4-5(20-9(13,14)15)3(17)2-16-6(4)8(10,11)12/h2,17H,1H3.
What are the key properties of methyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
methyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 305.13 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134680560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).