3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one

C16H14F2N2O — CID 129283022

IUPAC3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one
SMILESO=C1CC(CF)(CF)C1C1c2ccccc2-c2cncn21
InChIInChI=1S/C16H14F2N2O/c17-7-16(8-18)5-13(21)14(16)15-11-4-2-1-3-10(11)12-6-19-9-20(12)15/h1-4,6,9,14-15H,5,7-8H2
InChIKeyPIHIANSXYPMDED-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.97
Rot. Bonds3

About 3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one

3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one (PubChem CID 129283022) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one.

Molecular Properties

Compound Name3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one
PubChem CID129283022
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one
SMILESO=C1CC(CF)(CF)C1C1c2ccccc2-c2cncn21
InChIInChI=1S/C16H14F2N2O/c17-7-16(8-18)5-13(21)14(16)15-11-4-2-1-3-10(11)12-6-19-9-20(12)15/h1-4,6,9,14-15H,5,7-8H2
InChIKeyPIHIANSXYPMDED-UHFFFAOYSA-N
XLogP2.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-sulfonamide
CID 137374322
5-(3,3-dimethylcyclobutyl)-5H-imidazo[5,1-a]isoindole
CID 137374403
5-cyclohexyl-5H-imidazo[5,1-a]isoindole
CID 137374390
6-(5H-imidazo[5,1-a]isoindol-5-yl)-2-azaspiro[3.3]heptane-2-sulfonamide
CID 137374428
4-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethyloxolan-3-one
CID 129282950
trans-(1R,2S)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-ol
CID 137405919
4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide
CID 137374425
(2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
CID 129296784
5-(oxan-4-yl)-5H-imidazo[5,1-a]isoindole
CID 137374520
(3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
CID 137405648
(5S,6S)-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[2.3]hexan-5-ol
CID 129296590
2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylcyclobutan-1-ol
CID 175796682

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one?
The IUPAC name of 3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one (CID 129283022) is 3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one.
What is the SMILES notation for 3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one?
The canonical SMILES for 3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one is O=C1CC(CF)(CF)C1C1c2ccccc2-c2cncn21.
What is the InChIKey of 3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one?
The InChIKey is PIHIANSXYPMDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O/c17-7-16(8-18)5-13(21)14(16)15-11-4-2-1-3-10(11)12-6-19-9-20(12)15/h1-4,6,9,14-15H,5,7-8H2.
What are the key properties of 3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one?
3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one has a molecular weight of 288.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(fluoromethyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-one is sourced from PubChem (CID 129283022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).