1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine

C16H16ClF3N4 — CID 134787820

IUPAC1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine
SMILESFC(F)(F)CN1C2CCC1CN(c1nnc(Cl)c3ccccc13)C2
InChIInChI=1S/C16H16ClF3N4/c17-14-12-3-1-2-4-13(12)15(22-21-14)23-7-10-5-6-11(8-23)24(10)9-16(18,19)20/h1-4,10-11H,5-9H2
InChIKeyGLDSJVDYISWRCS-UHFFFAOYSA-N
MW356.78 g/mol
LogP3.50
Rot. Bonds2

About 1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine

1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine (PubChem CID 134787820) has the molecular formula C16H16ClF3N4 and a molecular weight of 356.78 g/mol. Its IUPAC name is 1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine.

Molecular Properties

Compound Name1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine
PubChem CID134787820
Molecular FormulaC16H16ClF3N4
Molecular Weight356.78 g/mol
Exact Mass356.10
IUPAC Name1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine
SMILESFC(F)(F)CN1C2CCC1CN(c1nnc(Cl)c3ccccc13)C2
InChIInChI=1S/C16H16ClF3N4/c17-14-12-3-1-2-4-13(12)15(22-21-14)23-7-10-5-6-11(8-23)24(10)9-16(18,19)20/h1-4,10-11H,5-9H2
InChIKeyGLDSJVDYISWRCS-UHFFFAOYSA-N
XLogP3.50
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.78
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine?
The IUPAC name of 1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine (CID 134787820) is 1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine.
What is the SMILES notation for 1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine?
The canonical SMILES for 1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine is FC(F)(F)CN1C2CCC1CN(c1nnc(Cl)c3ccccc13)C2.
What is the InChIKey of 1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine?
The InChIKey is GLDSJVDYISWRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4/c17-14-12-3-1-2-4-13(12)15(22-21-14)23-7-10-5-6-11(8-23)24(10)9-16(18,19)20/h1-4,10-11H,5-9H2.
What are the key properties of 1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine?
1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine has a molecular weight of 356.78 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine is sourced from PubChem (CID 134787820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).