3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C18H12ClF3N4O — CID 118241244

IUPAC3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1ccc2nc(C)c3cnc(-c4cc(OC(F)(F)F)ccc4Cl)n3c2n1
InChIInChI=1S/C18H12ClF3N4O/c1-9-3-6-14-17(24-9)26-15(10(2)25-14)8-23-16(26)12-7-11(4-5-13(12)19)27-18(20,21)22/h3-8H,1-2H3
InChIKeyGNGNZYXTMSWTED-UHFFFAOYSA-N
MW392.77 g/mol
LogP5.11
Rot. Bonds2

About 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 118241244) has the molecular formula C18H12ClF3N4O and a molecular weight of 392.77 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID118241244
Molecular FormulaC18H12ClF3N4O
Molecular Weight392.77 g/mol
Exact Mass392.07
IUPAC Name3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1ccc2nc(C)c3cnc(-c4cc(OC(F)(F)F)ccc4Cl)n3c2n1
InChIInChI=1S/C18H12ClF3N4O/c1-9-3-6-14-17(24-9)26-15(10(2)25-14)8-23-16(26)12-7-11(4-5-13(12)19)27-18(20,21)22/h3-8H,1-2H3
InChIKeyGNGNZYXTMSWTED-UHFFFAOYSA-N
XLogP5.11
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.77
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol
CID 118241200
1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol
CID 118241287
1-(2-chlorophenyl)-8-(1,1-difluoroethoxy)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 71153255
1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline
CID 163960892
1,2-dichloro-4-[2-chloro-5-(trifluoromethoxy)phenyl]benzene
CID 119016186
1,2,4-trichloro-5-[2-chloro-5-(trifluoromethoxy)phenyl]benzene
CID 119003676
7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 142717793
1-(6-methylpyridazin-3-yl)-2-pyridin-2-yl-5-(trifluoromethoxy)benzimidazole
CID 70847916
2-methyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine
CID 162575936
2-[2-chloro-5-(trifluoromethoxy)phenyl]-6-propylpyridine
CID 144912474
1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine
CID 90030050
3-ethyl-6-(trifluoromethoxy)quinoline
CID 163899089

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 118241244) is 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1ccc2nc(C)c3cnc(-c4cc(OC(F)(F)F)ccc4Cl)n3c2n1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is GNGNZYXTMSWTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O/c1-9-3-6-14-17(24-9)26-15(10(2)25-14)8-23-16(26)12-7-11(4-5-13(12)19)27-18(20,21)22/h3-8H,1-2H3.
What are the key properties of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 392.77 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 118241244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).