(6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate

C15H15ClF3NO2 — CID 135261976

IUPAC(6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate
SMILESO=C(OC1NCCC2CCCc3c(Cl)ccc1c32)C(F)(F)F
InChIInChI=1S/C15H15ClF3NO2/c16-11-5-4-10-12-8(2-1-3-9(11)12)6-7-20-13(10)22-14(21)15(17,18)19/h4-5,8,13,20H,1-3,6-7H2
InChIKeyRPRFAAGSKNJWIM-UHFFFAOYSA-N
MW333.74 g/mol
LogP3.86
Rot. Bonds1

About (6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate

(6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate (PubChem CID 135261976) has the molecular formula C15H15ClF3NO2 and a molecular weight of 333.74 g/mol. Its IUPAC name is (6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate
PubChem CID135261976
Molecular FormulaC15H15ClF3NO2
Molecular Weight333.74 g/mol
Exact Mass333.07
IUPAC Name(6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate
SMILESO=C(OC1NCCC2CCCc3c(Cl)ccc1c32)C(F)(F)F
InChIInChI=1S/C15H15ClF3NO2/c16-11-5-4-10-12-8(2-1-3-9(11)12)6-7-20-13(10)22-14(21)15(17,18)19/h4-5,8,13,20H,1-3,6-7H2
InChIKeyRPRFAAGSKNJWIM-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate (CID 135261976) is (6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate is O=C(OC1NCCC2CCCc3c(Cl)ccc1c32)C(F)(F)F.
What is the InChIKey of (6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate?
The InChIKey is RPRFAAGSKNJWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NO2/c16-11-5-4-10-12-8(2-1-3-9(11)12)6-7-20-13(10)22-14(21)15(17,18)19/h4-5,8,13,20H,1-3,6-7H2.
What are the key properties of (6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate?
(6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate has a molecular weight of 333.74 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 135261976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).