12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C18H9F3N4O — CID 58266677

IUPAC12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3cccc(OC(F)(F)F)c3)cc12
InChIInChI=1S/C18H9F3N4O/c19-18(20,21)26-13-3-1-2-10(4-13)11-5-15-14-6-12(7-22)23-9-16(14)25-17(15)24-8-11/h1-6,8-9H,(H,24,25)
InChIKeyMVSFMPICTIJHRH-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.55
Rot. Bonds2

About 12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 58266677) has the molecular formula C18H9F3N4O and a molecular weight of 354.29 g/mol. Its IUPAC name is 12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID58266677
Molecular FormulaC18H9F3N4O
Molecular Weight354.29 g/mol
Exact Mass354.07
IUPAC Name12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3cccc(OC(F)(F)F)c3)cc12
InChIInChI=1S/C18H9F3N4O/c19-18(20,21)26-13-3-1-2-10(4-13)11-5-15-14-6-12(7-22)23-9-16(14)25-17(15)24-8-11/h1-6,8-9H,(H,24,25)
InChIKeyMVSFMPICTIJHRH-UHFFFAOYSA-N
XLogP4.55
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile with MolForge

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Related Compounds

12-[3-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266591
12-[3-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266473
12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266769
tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate
CID 44545754
3,5-bis[3-(trifluoromethoxy)phenyl]pyridine
CID 134623402
2-[2-methoxy-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133094235
3-iodo-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 134626972
5-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)pyridine
CID 134628617
12-(4-chloro-2-ethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,4-difluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(furan-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[2-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfanylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[2-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 158468856
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
3-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile
CID 134621656
4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile
CID 71415579

Frequently Asked Questions

What is the IUPAC name of 12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 58266677) is 12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1ncc(-c3cccc(OC(F)(F)F)c3)cc12.
What is the InChIKey of 12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is MVSFMPICTIJHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N4O/c19-18(20,21)26-13-3-1-2-10(4-13)11-5-15-14-6-12(7-22)23-9-16(14)25-17(15)24-8-11/h1-6,8-9H,(H,24,25).
What are the key properties of 12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 354.29 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).