tert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate

C14H19F3N2O2 — CID 67318521

IUPACtert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)(F)F)=CC2=C1CCNC2
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-8-10(14(15,16)17)6-9-7-18-5-4-11(9)19/h6,18H,4-5,7-8H2,1-3H3
InChIKeyATKDGBDYXXOOSG-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.97
Rot. Bonds

About tert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate

tert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate (PubChem CID 67318521) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is tert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate
PubChem CID67318521
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Nametert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)(F)F)=CC2=C1CCNC2
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-8-10(14(15,16)17)6-9-7-18-5-4-11(9)19/h6,18H,4-5,7-8H2,1-3H3
InChIKeyATKDGBDYXXOOSG-UHFFFAOYSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-amino-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117787838
tert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate
CID 126676653
tert-butyl N-[3-(difluoromethyl)-1,2,3,6-tetrahydropyridin-4-yl]carbamate
CID 143084571
tert-butyl 3-amino-5-fluoro-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate
CID 169772212
Tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate
CID 171753260
tert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate
CID 175999335
tert-butyl 4-[(1,1-difluoropropan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256856
tert-butyl 4-(aminomethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate
CID 67255350
tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate
CID 90164785
tert-butyl 4-(methylamino)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135292526
Tert-butyl 5-methyl-4-(methylamino)-6-methylidene-2,3-dihydropyridine-1-carboxylate
CID 145632167
tert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 164584621

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate (CID 67318521) is tert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(F)(F)F)=CC2=C1CCNC2.
What is the InChIKey of tert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate?
The InChIKey is ATKDGBDYXXOOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-8-10(14(15,16)17)6-9-7-18-5-4-11(9)19/h6,18H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate?
tert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-1,6-naphthyridine-1-carboxylate is sourced from PubChem (CID 67318521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).