6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid

C14H12F3NO2 — CID 67104821

IUPAC6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid
SMILESO=C(O)C1=C(Cc2ccccc2C(F)(F)F)NCC=C1
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)11-6-2-1-4-9(11)8-12-10(13(19)20)5-3-7-18-12/h1-6,18H,7-8H2,(H,19,20)
InChIKeyARQMKFSIQPHQBZ-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.75
Rot. Bonds3

About 6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid

6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid (PubChem CID 67104821) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid
PubChem CID67104821
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid
SMILESO=C(O)C1=C(Cc2ccccc2C(F)(F)F)NCC=C1
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)11-6-2-1-4-9(11)8-12-10(13(19)20)5-3-7-18-12/h1-6,18H,7-8H2,(H,19,20)
InChIKeyARQMKFSIQPHQBZ-UHFFFAOYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid?
The IUPAC name of 6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid (CID 67104821) is 6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for 6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid?
The canonical SMILES for 6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid is O=C(O)C1=C(Cc2ccccc2C(F)(F)F)NCC=C1.
What is the InChIKey of 6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid?
The InChIKey is ARQMKFSIQPHQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c15-14(16,17)11-6-2-1-4-9(11)8-12-10(13(19)20)5-3-7-18-12/h1-6,18H,7-8H2,(H,19,20).
What are the key properties of 6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid?
6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid has a molecular weight of 283.25 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 67104821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).