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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Related Compounds

4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one
CID 162363983
2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900891
4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
CID 58447327
4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one
CID 59743135
6-(trifluoromethyl)-2H-indazole-3-carbaldehyde
CID 24729230
2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137054048
1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162514679
6-(trifluoromethyl)-3H-furo[3,4-b][1]benzofuran-1-one
CID 177405873
2,11-bis(trifluoromethyl)picene
CID 88902337
7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide
CID 115098146
4-[4-(trifluoromethyl)phenyl]-6H-[1,2]thiazolo[4,5-d]pyridazin-7-one
CID 174267749
2-[3-(trifluoromethyl)phenyl]-6H-pyrido[2,3-d]pyridazin-5-one
CID 154521414

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).