ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride

C12H14ClF3N2O2 — CID 68822583

IUPACethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2c(nc1C(F)(F)F)CCNC2.Cl
InChIInChI=1S/C12H13F3N2O2.ClH/c1-2-19-11(18)8-5-7-6-16-4-3-9(7)17-10(8)12(13,14)15;/h5,16H,2-4,6H2,1H3;1H
InChIKeyNYATYFNYBZOVFR-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.34
Rot. Bonds2

About ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride

ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride (PubChem CID 68822583) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride
PubChem CID68822583
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Nameethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2c(nc1C(F)(F)F)CCNC2.Cl
InChIInChI=1S/C12H13F3N2O2.ClH/c1-2-19-11(18)8-5-7-6-16-4-3-9(7)17-10(8)12(13,14)15;/h5,16H,2-4,6H2,1H3;1H
InChIKeyNYATYFNYBZOVFR-UHFFFAOYSA-N
XLogP2.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride (CID 68822583) is ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride is CCOC(=O)c1cc2c(nc1C(F)(F)F)CCNC2.Cl.
What is the InChIKey of ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride?
The InChIKey is NYATYFNYBZOVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2.ClH/c1-2-19-11(18)8-5-7-6-16-4-3-9(7)17-10(8)12(13,14)15;/h5,16H,2-4,6H2,1H3;1H.
What are the key properties of ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride?
ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride has a molecular weight of 310.70 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 68822583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).