4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one

C12H8F4N2O — CID 162364234

IUPAC4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(C2(F)CC2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C12H8F4N2O/c13-11(3-4-11)9-8-5-6(12(14,15)16)1-2-7(8)10(19)18-17-9/h1-2,5H,3-4H2,(H,18,19)
InChIKeyYGHWVEXIPVXXJV-UHFFFAOYSA-N
MW272.20 g/mol
LogP2.90
Rot. Bonds1

About 4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one

4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one (PubChem CID 162364234) has the molecular formula C12H8F4N2O and a molecular weight of 272.20 g/mol. Its IUPAC name is 4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one
PubChem CID162364234
Molecular FormulaC12H8F4N2O
Molecular Weight272.20 g/mol
Exact Mass272.06
IUPAC Name4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(C2(F)CC2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C12H8F4N2O/c13-11(3-4-11)9-8-5-6(12(14,15)16)1-2-7(8)10(19)18-17-9/h1-2,5H,3-4H2,(H,18,19)
InChIKeyYGHWVEXIPVXXJV-UHFFFAOYSA-N
XLogP2.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one (CID 162364234) is 4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one is O=c1[nH]nc(C2(F)CC2)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one?
The InChIKey is YGHWVEXIPVXXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O/c13-11(3-4-11)9-8-5-6(12(14,15)16)1-2-7(8)10(19)18-17-9/h1-2,5H,3-4H2,(H,18,19).
What are the key properties of 4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one?
4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one has a molecular weight of 272.20 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one is sourced from PubChem (CID 162364234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).