3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione

C14H18F2N2O2 — CID 166257858

IUPAC3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(C2CCC(F)(F)CC2)c(=O)c2c1CCCC2
InChIInChI=1S/C14H18F2N2O2/c15-14(16)7-5-9(6-8-14)18-13(20)11-4-2-1-3-10(11)12(19)17-18/h9H,1-8H2,(H,17,19)
InChIKeyDGGPRGWFNUOTIA-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.17
Rot. Bonds1

About 3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione

3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione (PubChem CID 166257858) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione
PubChem CID166257858
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(C2CCC(F)(F)CC2)c(=O)c2c1CCCC2
InChIInChI=1S/C14H18F2N2O2/c15-14(16)7-5-9(6-8-14)18-13(20)11-4-2-1-3-10(11)12(19)17-18/h9H,1-8H2,(H,17,19)
InChIKeyDGGPRGWFNUOTIA-UHFFFAOYSA-N
XLogP2.17
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione?
The IUPAC name of 3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione (CID 166257858) is 3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione is O=c1[nH]n(C2CCC(F)(F)CC2)c(=O)c2c1CCCC2.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione?
The InChIKey is DGGPRGWFNUOTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c15-14(16)7-5-9(6-8-14)18-13(20)11-4-2-1-3-10(11)12(19)17-18/h9H,1-8H2,(H,17,19).
What are the key properties of 3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione?
3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione has a molecular weight of 284.31 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)-5,6,7,8-tetrahydro-2H-phthalazine-1,4-dione is sourced from PubChem (CID 166257858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).