ethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate

C16H11F6NO2 — CID 134847381

IUPACethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11F6NO2/c1-2-25-14(24)10-5-3-9(4-6-10)11-7-12(15(17,18)19)23-13(8-11)16(20,21)22/h3-8H,2H2,1H3
InChIKeyDFQVETRLALLRBX-UHFFFAOYSA-N
MW363.26 g/mol
LogP4.96
Rot. Bonds3

About ethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate

ethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate (PubChem CID 134847381) has the molecular formula C16H11F6NO2 and a molecular weight of 363.26 g/mol. Its IUPAC name is ethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate
PubChem CID134847381
Molecular FormulaC16H11F6NO2
Molecular Weight363.26 g/mol
Exact Mass363.07
IUPAC Nameethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11F6NO2/c1-2-25-14(24)10-5-3-9(4-6-10)11-7-12(15(17,18)19)23-13(8-11)16(20,21)22/h3-8H,2H2,1H3
InChIKeyDFQVETRLALLRBX-UHFFFAOYSA-N
XLogP4.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-propylquinoline-4-carboxylate
CID 841798
Methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3588153
Methyl 2,6-diphenylpyridine-4-carboxylate
CID 12183952
Methyl 6-(4-fluorophenyl)-2-methylnicotinate
CID 822971
3-(6-Methyl-pyridin-2-ylethynyl)-benzoic acid methyl ester
CID 44392436
Ethyl 6-(4-fluorophenyl)-2-methyl-4-(trifluoromethyl)nicotinate
CID 892208
Ethyl 3-(pyridin-4-yl)benzoate
CID 11356603
Isobutyl 2-phenylethyl 2,6-pyridinedicarboxylate
CID 91703257
Ethyl 2-phenyl-4-quinolinecarboxylate
CID 4119122
Methyl 4-(4-pyridinyl)benzoate
CID 5152686
Ethyl 2-methyl-6-[3-(trifluoromethyl)phenyl]nicotinate
CID 4562751
Ethyl 2-methyl-6-phenyl-4-(trifluoromethyl)nicotinate
CID 777575

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate?
The IUPAC name of ethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate (CID 134847381) is ethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate.
What is the SMILES notation for ethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate?
The canonical SMILES for ethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate is CCOC(=O)c1ccc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate?
The InChIKey is DFQVETRLALLRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6NO2/c1-2-25-14(24)10-5-3-9(4-6-10)11-7-12(15(17,18)19)23-13(8-11)16(20,21)22/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate?
ethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate has a molecular weight of 363.26 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate is sourced from PubChem (CID 134847381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).