6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride

C22H14ClF3N2O — CID 127042565

IUPAC6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride
SMILESO=c1ccc2c3c(cc[n+]2Cc2ccc(C(F)(F)F)cc2)c2ccccc2n13.[Cl-]
InChIInChI=1S/C22H14F3N2O.ClH/c23-22(24,25)15-7-5-14(6-8-15)13-26-12-11-17-16-3-1-2-4-18(16)27-20(28)10-9-19(26)21(17)27;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyAJTZRHFCZNXRLT-UHFFFAOYSA-M
MW414.81 g/mol
LogP1.40
Rot. Bonds2

About 6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride

6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride (PubChem CID 127042565) has the molecular formula C22H14ClF3N2O and a molecular weight of 414.81 g/mol. Its IUPAC name is 6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride.

Molecular Properties

Compound Name6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride
PubChem CID127042565
Molecular FormulaC22H14ClF3N2O
Molecular Weight414.81 g/mol
Exact Mass414.07
IUPAC Name6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride
SMILESO=c1ccc2c3c(cc[n+]2Cc2ccc(C(F)(F)F)cc2)c2ccccc2n13.[Cl-]
InChIInChI=1S/C22H14F3N2O.ClH/c23-22(24,25)15-7-5-14(6-8-15)13-26-12-11-17-16-3-1-2-4-18(16)27-20(28)10-9-19(26)21(17)27;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyAJTZRHFCZNXRLT-UHFFFAOYSA-M
XLogP1.40
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride?
The IUPAC name of 6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride (CID 127042565) is 6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride.
What is the SMILES notation for 6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride?
The canonical SMILES for 6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride is O=c1ccc2c3c(cc[n+]2Cc2ccc(C(F)(F)F)cc2)c2ccccc2n13.[Cl-].
What is the InChIKey of 6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride?
The InChIKey is AJTZRHFCZNXRLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H14F3N2O.ClH/c23-22(24,25)15-7-5-14(6-8-15)13-26-12-11-17-16-3-1-2-4-18(16)27-20(28)10-9-19(26)21(17)27;/h1-12H,13H2;1H/q+1;/p-1.
What are the key properties of 6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride?
6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride has a molecular weight of 414.81 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(trifluoromethyl)phenyl]methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride is sourced from PubChem (CID 127042565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).