14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene

C15H14F3N3O — CID 12568859

IUPAC14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene
SMILESFC(F)(F)c1ccc2nc3c(nc2c1)OCC1CCCCN31
InChIInChI=1S/C15H14F3N3O/c16-15(17,18)9-4-5-11-12(7-9)20-14-13(19-11)21-6-2-1-3-10(21)8-22-14/h4-5,7,10H,1-3,6,8H2
InChIKeyXHGQAUDJIOVKRW-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.40
Rot. Bonds

About 14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene

14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene (PubChem CID 12568859) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is 14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene.

Molecular Properties

Compound Name14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene
PubChem CID12568859
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC Name14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene
SMILESFC(F)(F)c1ccc2nc3c(nc2c1)OCC1CCCCN31
InChIInChI=1S/C15H14F3N3O/c16-15(17,18)9-4-5-11-12(7-9)20-14-13(19-11)21-6-2-1-3-10(21)8-22-14/h4-5,7,10H,1-3,6,8H2
InChIKeyXHGQAUDJIOVKRW-UHFFFAOYSA-N
XLogP3.40
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene with MolForge

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Related Compounds

13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene
CID 12568862
2-(2-chloroethyl)-1-cyclopentyl-5-(trifluoromethyl)benzimidazole
CID 115502183
1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]piperidine-3-carboxylic acid
CID 155406462
3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid
CID 70665338
2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 133318192
[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]hydrazine
CID 115059614
2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 71915904
2-bromo-1-[4-(trifluoromethyl)phenyl]piperidine
CID 151128728
(11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide
CID 146399175
2-chloro-6-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)pyridine
CID 102715411
2-cyclobutyl-1-piperidin-4-yl-5-(trifluoromethyl)benzimidazole
CID 118759237
2-(bromomethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
CID 107304128

Frequently Asked Questions

What is the IUPAC name of 14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene?
The IUPAC name of 14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene (CID 12568859) is 14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene.
What is the SMILES notation for 14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene?
The canonical SMILES for 14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene is FC(F)(F)c1ccc2nc3c(nc2c1)OCC1CCCCN31.
What is the InChIKey of 14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene?
The InChIKey is XHGQAUDJIOVKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O/c16-15(17,18)9-4-5-11-12(7-9)20-14-13(19-11)21-6-2-1-3-10(21)8-22-14/h4-5,7,10H,1-3,6,8H2.
What are the key properties of 14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene?
14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene has a molecular weight of 309.29 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(trifluoromethyl)-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene is sourced from PubChem (CID 12568859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).