3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile

C17H11F4N3O3 — CID 122515033

IUPAC3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile
SMILESN#Cc1cc(F)cc(Oc2nnc(C(F)(F)F)c3c2CCC32OCCO2)c1
InChIInChI=1S/C17H11F4N3O3/c18-10-5-9(8-22)6-11(7-10)27-15-12-1-2-16(25-3-4-26-16)13(12)14(23-24-15)17(19,20)21/h5-7H,1-4H2
InChIKeyPFKHMGVVDAKZMD-UHFFFAOYSA-N
MW381.29 g/mol
LogP3.44
Rot. Bonds2

About 3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile

3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile (PubChem CID 122515033) has the molecular formula C17H11F4N3O3 and a molecular weight of 381.29 g/mol. Its IUPAC name is 3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile
PubChem CID122515033
Molecular FormulaC17H11F4N3O3
Molecular Weight381.29 g/mol
Exact Mass381.07
IUPAC Name3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile
SMILESN#Cc1cc(F)cc(Oc2nnc(C(F)(F)F)c3c2CCC32OCCO2)c1
InChIInChI=1S/C17H11F4N3O3/c18-10-5-9(8-22)6-11(7-10)27-15-12-1-2-16(25-3-4-26-16)13(12)14(23-24-15)17(19,20)21/h5-7H,1-4H2
InChIKeyPFKHMGVVDAKZMD-UHFFFAOYSA-N
XLogP3.44
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile
CID 134540104
3-fluoro-5-[6'-fluoro-5'-oxo-1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl]oxybenzonitrile
CID 122515057
3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile
CID 122515009
3-[[(7R)-6,6-difluoro-7-hydroxy-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]oxy]-5-fluorobenzonitrile
CID 154631225
3-fluoro-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile
CID 102818056
3-[[(8aR)-1,1,2,2-tetrafluoro-8a-hydroxy-7,8-dihydro-6H-acenaphthylen-5-yl]oxy]-5-fluorobenzonitrile
CID 155590227
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile
CID 146258436
3-(3-chloro-2-fluorophenoxy)-5-fluorobenzonitrile
CID 102818270
3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile
CID 156705570
3-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 102817773
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile?
The IUPAC name of 3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile (CID 122515033) is 3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile.
What is the SMILES notation for 3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile?
The canonical SMILES for 3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile is N#Cc1cc(F)cc(Oc2nnc(C(F)(F)F)c3c2CCC32OCCO2)c1.
What is the InChIKey of 3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile?
The InChIKey is PFKHMGVVDAKZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O3/c18-10-5-9(8-22)6-11(7-10)27-15-12-1-2-16(25-3-4-26-16)13(12)14(23-24-15)17(19,20)21/h5-7H,1-4H2.
What are the key properties of 3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile?
3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile has a molecular weight of 381.29 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile is sourced from PubChem (CID 122515033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).