N-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C14H14F3N5O — CID 15432801

IUPACN-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCN1CCn2c(C(=O)N=C(N)N)cc3c(C(F)(F)F)ccc1c32
InChIInChI=1S/C14H14F3N5O/c1-21-4-5-22-10(12(23)20-13(18)19)6-7-8(14(15,16)17)2-3-9(21)11(7)22/h2-3,6H,4-5H2,1H3,(H4,18,19,20,23)
InChIKeyOVTAVDVKIGWVMV-UHFFFAOYSA-N
MW325.29 g/mol
LogP1.52
Rot. Bonds1

About N-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

N-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 15432801) has the molecular formula C14H14F3N5O and a molecular weight of 325.29 g/mol. Its IUPAC name is N-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID15432801
Molecular FormulaC14H14F3N5O
Molecular Weight325.29 g/mol
Exact Mass325.12
IUPAC NameN-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCN1CCn2c(C(=O)N=C(N)N)cc3c(C(F)(F)F)ccc1c32
InChIInChI=1S/C14H14F3N5O/c1-21-4-5-22-10(12(23)20-13(18)19)6-7-8(14(15,16)17)2-3-9(21)11(7)22/h2-3,6H,4-5H2,1H3,(H4,18,19,20,23)
InChIKeyOVTAVDVKIGWVMV-UHFFFAOYSA-N
XLogP1.52
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 15432801) is N-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is CN1CCn2c(C(=O)N=C(N)N)cc3c(C(F)(F)F)ccc1c32.
What is the InChIKey of N-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The InChIKey is OVTAVDVKIGWVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O/c1-21-4-5-22-10(12(23)20-13(18)19)6-7-8(14(15,16)17)2-3-9(21)11(7)22/h2-3,6H,4-5H2,1H3,(H4,18,19,20,23).
What are the key properties of N-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
N-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 325.29 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-9-methyl-5-(trifluoromethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 15432801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).