methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate

C9H5F6NO2 — CID 133103914

IUPACmethyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(F)(F)F)c(C(F)F)c1F
InChIInChI=1S/C9H5F6NO2/c1-18-8(17)6-5(10)4(7(11)12)3(2-16-6)9(13,14)15/h2,7H,1H3
InChIKeyPLBOWZXNORYYLP-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.96
Rot. Bonds2

About methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate

methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 133103914) has the molecular formula C9H5F6NO2 and a molecular weight of 273.13 g/mol. Its IUPAC name is methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID133103914
Molecular FormulaC9H5F6NO2
Molecular Weight273.13 g/mol
Exact Mass273.02
IUPAC Namemethyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(F)(F)F)c(C(F)F)c1F
InChIInChI=1S/C9H5F6NO2/c1-18-8(17)6-5(10)4(7(11)12)3(2-16-6)9(13,14)15/h2,7H,1H3
InChIKeyPLBOWZXNORYYLP-UHFFFAOYSA-N
XLogP2.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134685827
methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133084575
4-(difluoromethyl)-3-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 118812541
methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 134671936
methyl 4-(difluoromethyl)-5-fluoro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133103913
methyl 3-(difluoromethyl)-5-fluoro-4-methoxypyridine-2-carboxylate
CID 133105353
methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133106377
methyl 5-methyl-3-(trifluoromethyl)pyridine-2-carboxylate
CID 135392315
methyl 3-amino-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 130104314
methyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134663820
methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 134674291
methyl 5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 130096508

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate (CID 133103914) is methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1ncc(C(F)(F)F)c(C(F)F)c1F.
What is the InChIKey of methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is PLBOWZXNORYYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO2/c1-18-8(17)6-5(10)4(7(11)12)3(2-16-6)9(13,14)15/h2,7H,1H3.
What are the key properties of methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate?
methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 273.13 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133103914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).