N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid

C21H23F3N4O3 — CID 166274996

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCn1nnc2cc(CNCc3cccc4c3OC(C)(C)C4)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O.C2HF3O2/c1-19(2)10-14-5-4-6-15(18(14)24-19)12-20-11-13-7-8-17-16(9-13)21-22-23(17)3;3-2(4,5)1(6)7/h4-9,20H,10-12H2,1-3H3;(H,6,7)
InChIKeyFBOZONASAINYDI-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.60
Rot. Bonds4

About N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 166274996) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID166274996
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCn1nnc2cc(CNCc3cccc4c3OC(C)(C)C4)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O.C2HF3O2/c1-19(2)10-14-5-4-6-15(18(14)24-19)12-20-11-13-7-8-17-16(9-13)21-22-23(17)3;3-2(4,5)1(6)7/h4-9,20H,10-12H2,1-3H3;(H,6,7)
InChIKeyFBOZONASAINYDI-UHFFFAOYSA-N
XLogP3.60
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid 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 N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid (CID 166274996) is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid is Cn1nnc2cc(CNCc3cccc4c3OC(C)(C)C4)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is FBOZONASAINYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.C2HF3O2/c1-19(2)10-14-5-4-6-15(18(14)24-19)12-20-11-13-7-8-17-16(9-13)21-22-23(17)3;3-2(4,5)1(6)7/h4-9,20H,10-12H2,1-3H3;(H,6,7).
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid?
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 436.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166274996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).