ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate

C16H16F3NO2 — CID 134185858

IUPACethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CC=CN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H16F3NO2/c1-2-22-15(21)13-4-3-9-20(11-13)10-12-5-7-14(8-6-12)16(17,18)19/h3-9H,2,10-11H2,1H3
InChIKeyQFWBZRMGNHYOCZ-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.52
Rot. Bonds4

About ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate

ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate (PubChem CID 134185858) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate
PubChem CID134185858
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Nameethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CC=CN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H16F3NO2/c1-2-22-15(21)13-4-3-9-20(11-13)10-12-5-7-14(8-6-12)16(17,18)19/h3-9H,2,10-11H2,1H3
InChIKeyQFWBZRMGNHYOCZ-UHFFFAOYSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 68559575
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate
CID 169016643
ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate
CID 162444726
1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781
ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691520
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
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ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid
CID 175889479
ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate
CID 162393415
ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
CID 17459639

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate (CID 134185858) is ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate is CCOC(=O)C1=CC=CN(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate?
The InChIKey is QFWBZRMGNHYOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-2-22-15(21)13-4-3-9-20(11-13)10-12-5-7-14(8-6-12)16(17,18)19/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate?
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate is sourced from PubChem (CID 134185858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).