methyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate

C8H8F3NO2 — CID 130177533

IUPACmethyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=CNCC(C(F)(F)F)=C1
InChIInChI=1S/C8H8F3NO2/c1-14-7(13)5-2-6(4-12-3-5)8(9,10)11/h2-3,12H,4H2,1H3
InChIKeyUBJKVVXOGQIXBV-UHFFFAOYSA-N
MW207.15 g/mol
LogP1.14
Rot. Bonds1

About methyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate

methyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate (PubChem CID 130177533) has the molecular formula C8H8F3NO2 and a molecular weight of 207.15 g/mol. Its IUPAC name is methyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate
PubChem CID130177533
Molecular FormulaC8H8F3NO2
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC Namemethyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=CNCC(C(F)(F)F)=C1
InChIInChI=1S/C8H8F3NO2/c1-14-7(13)5-2-6(4-12-3-5)8(9,10)11/h2-3,12H,4H2,1H3
InChIKeyUBJKVVXOGQIXBV-UHFFFAOYSA-N
XLogP1.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate (CID 130177533) is methyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate is COC(=O)C1=CNCC(C(F)(F)F)=C1.
What is the InChIKey of methyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate?
The InChIKey is UBJKVVXOGQIXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2/c1-14-7(13)5-2-6(4-12-3-5)8(9,10)11/h2-3,12H,4H2,1H3.
What are the key properties of methyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate?
methyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate has a molecular weight of 207.15 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate is sourced from PubChem (CID 130177533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).