ethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate

C16H14F3N3O2 — CID 144826384

IUPACethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCC.COC(=O)c1cnc(C#N)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H8F3N3O2.C2H6/c1-22-13(21)11-7-19-9(5-18)4-10(11)8-2-3-12(20-6-8)14(15,16)17;1-2/h2-4,6-7H,1H3;1-2H3
InChIKeyXHPAGKDAJUQLQT-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.85
Rot. Bonds2

About ethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate

ethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 144826384) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is ethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID144826384
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Nameethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCC.COC(=O)c1cnc(C#N)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H8F3N3O2.C2H6/c1-22-13(21)11-7-19-9(5-18)4-10(11)8-2-3-12(20-6-8)14(15,16)17;1-2/h2-4,6-7H,1H3;1-2H3
InChIKeyXHPAGKDAJUQLQT-UHFFFAOYSA-N
XLogP3.85
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
CID 118008295
methyl 3-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 141441800
methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
CID 166448386
methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate
CID 138678384
6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 118008383
methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate
CID 59424798
methyl 3-(6-cyano-3-pyridinyl)benzoate
CID 69487036
methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134664339
methyl 2-[6-cyano-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097360
5-[2-methyl-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyridine
CID 144704292
methyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride
CID 157103254
methyl 3-chloro-6-[4-chloro-6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 142574432

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (CID 144826384) is ethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is CC.COC(=O)c1cnc(C#N)cc1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of ethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is XHPAGKDAJUQLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2.C2H6/c1-22-13(21)11-7-19-9(5-18)4-10(11)8-2-3-12(20-6-8)14(15,16)17;1-2/h2-4,6-7H,1H3;1-2H3.
What are the key properties of ethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
ethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 337.30 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 144826384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).