methyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate

C14H16F3NO2 — CID 135043295

IUPACmethyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate
SMILESCOC(=O)c1cc2c(c(C(F)(F)F)n1)CCCCCC2
InChIInChI=1S/C14H16F3NO2/c1-20-13(19)11-8-9-6-4-2-3-5-7-10(9)12(18-11)14(15,16)17/h8H,2-7H2,1H3
InChIKeyXIKPOOYBUVBVKB-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.55
Rot. Bonds1

About methyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate

methyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate (PubChem CID 135043295) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate
PubChem CID135043295
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Namemethyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate
SMILESCOC(=O)c1cc2c(c(C(F)(F)F)n1)CCCCCC2
InChIInChI=1S/C14H16F3NO2/c1-20-13(19)11-8-9-6-4-2-3-5-7-10(9)12(18-11)14(15,16)17/h8H,2-7H2,1H3
InChIKeyXIKPOOYBUVBVKB-UHFFFAOYSA-N
XLogP3.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-3-carboxylate
CID 101416291
methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate
CID 131297984
methyl 1,3-dimethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13126292
methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pyridine-2-carboxylate
CID 25015473
methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate
CID 171787690
methyl 5,6-dihydrofuro[2,3-c]pyridazine-3-carboxylate
CID 178200725
methyl 9-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-f]quinoline-7-carboxylate
CID 171830257
methyl 3-hydroxy-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 12725569
methyl 2-chloro-5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169249189
methyl bicyclo[8.2.2]tetradeca-1(12),10,13-triene-11-carboxylate
CID 14957120
methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate
CID 13082513
dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate
CID 44725366

Frequently Asked Questions

What is the IUPAC name of methyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate?
The IUPAC name of methyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate (CID 135043295) is methyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate is COC(=O)c1cc2c(c(C(F)(F)F)n1)CCCCCC2.
What is the InChIKey of methyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate?
The InChIKey is XIKPOOYBUVBVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-20-13(19)11-8-9-6-4-2-3-5-7-10(9)12(18-11)14(15,16)17/h8H,2-7H2,1H3.
What are the key properties of methyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate?
methyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate is sourced from PubChem (CID 135043295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).