3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile

C15H18FN3 — CID 102819132

IUPAC3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile
SMILESCC1(C)C2CNCC2CN1c1cc(F)cc(C#N)c1
InChIInChI=1S/C15H18FN3/c1-15(2)14-8-18-7-11(14)9-19(15)13-4-10(6-17)3-12(16)5-13/h3-5,11,14,18H,7-9H2,1-2H3
InChIKeyDLUZNSQBIMIBCI-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.13
Rot. Bonds1

About 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile

3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile (PubChem CID 102819132) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile
PubChem CID102819132
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC Name3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile
SMILESCC1(C)C2CNCC2CN1c1cc(F)cc(C#N)c1
InChIInChI=1S/C15H18FN3/c1-15(2)14-8-18-7-11(14)9-19(15)13-4-10(6-17)3-12(16)5-13/h3-5,11,14,18H,7-9H2,1-2H3
InChIKeyDLUZNSQBIMIBCI-UHFFFAOYSA-N
XLogP2.13
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile with MolForge

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Related Compounds

4,4-dimethyl-5-pyridin-4-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66243194
4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66244649
5-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile
CID 66243188
3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile
CID 66242758
3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile
CID 102816378
5-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242173
3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile
CID 102816740
5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-fluorobenzonitrile
CID 107883111
4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide
CID 66244861
4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 106973276
3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile
CID 102819076
3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile
CID 102816346

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile (CID 102819132) is 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile is CC1(C)C2CNCC2CN1c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile?
The InChIKey is DLUZNSQBIMIBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3/c1-15(2)14-8-18-7-11(14)9-19(15)13-4-10(6-17)3-12(16)5-13/h3-5,11,14,18H,7-9H2,1-2H3.
What are the key properties of 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile?
3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile has a molecular weight of 259.33 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 102819132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).