5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C14H9ClF3N5O — CID 11573966

IUPAC5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESFC(F)(F)COc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIInChI=1S/C14H9ClF3N5O/c15-12-11-4-23-13(19-6-21-23)9-3-8(24-5-14(16,17)18)1-2-10(9)22(11)7-20-12/h1-3,6-7H,4-5H2
InChIKeyKXWGWYFFBMVQDP-UHFFFAOYSA-N
MW355.71 g/mol
LogP3.09
Rot. Bonds2

About 5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 11573966) has the molecular formula C14H9ClF3N5O and a molecular weight of 355.71 g/mol. Its IUPAC name is 5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID11573966
Molecular FormulaC14H9ClF3N5O
Molecular Weight355.71 g/mol
Exact Mass355.04
IUPAC Name5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESFC(F)(F)COc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIInChI=1S/C14H9ClF3N5O/c15-12-11-4-23-13(19-6-21-23)9-3-8(24-5-14(16,17)18)1-2-10(9)22(11)7-20-12/h1-3,6-7H,4-5H2
InChIKeyKXWGWYFFBMVQDP-UHFFFAOYSA-N
XLogP3.09
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.71
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 11573966) is 5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is FC(F)(F)COc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2.
What is the InChIKey of 5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is KXWGWYFFBMVQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N5O/c15-12-11-4-23-13(19-6-21-23)9-3-8(24-5-14(16,17)18)1-2-10(9)22(11)7-20-12/h1-3,6-7H,4-5H2.
What are the key properties of 5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 355.71 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-15-(2,2,2-trifluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 11573966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).