4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid

C17H22F3N3O2 — CID 90006256

IUPAC4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2c3c(c1)N(C1CCC1)CCN3CCNC2
InChIInChI=1S/C15H21N3.C2HF3O2/c1-3-12-11-16-7-8-17-9-10-18(13-4-2-5-13)14(6-1)15(12)17;3-2(4,5)1(6)7/h1,3,6,13,16H,2,4-5,7-11H2;(H,6,7)
InChIKeyAWDLQZLPLCDPBK-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.60
Rot. Bonds1

About 4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid

4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid (PubChem CID 90006256) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid
PubChem CID90006256
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2c3c(c1)N(C1CCC1)CCN3CCNC2
InChIInChI=1S/C15H21N3.C2HF3O2/c1-3-12-11-16-7-8-17-9-10-18(13-4-2-5-13)14(6-1)15(12)17;3-2(4,5)1(6)7/h1,3,6,13,16H,2,4-5,7-11H2;(H,6,7)
InChIKeyAWDLQZLPLCDPBK-UHFFFAOYSA-N
XLogP2.60
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid (CID 90006256) is 4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc2c3c(c1)N(C1CCC1)CCN3CCNC2.
What is the InChIKey of 4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid?
The InChIKey is AWDLQZLPLCDPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3.C2HF3O2/c1-3-12-11-16-7-8-17-9-10-18(13-4-2-5-13)14(6-1)15(12)17;3-2(4,5)1(6)7/h1,3,6,13,16H,2,4-5,7-11H2;(H,6,7).
What are the key properties of 4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid?
4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid has a molecular weight of 357.38 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90006256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).