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

C16H20FN3 — CID 107883111

IUPAC5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-fluorobenzonitrile
SMILESCC1(C)C2CNCC2CN1Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H20FN3/c1-16(2)14-8-19-7-13(14)10-20(16)9-11-3-4-15(17)12(5-11)6-18/h3-5,13-14,19H,7-10H2,1-2H3
InChIKeyKAFBTWCIHKJKLI-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.13
Rot. Bonds2

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

5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-fluorobenzonitrile (PubChem CID 107883111) has the molecular formula C16H20FN3 and a molecular weight of 273.35 g/mol. Its IUPAC name is 5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-fluorobenzonitrile
PubChem CID107883111
Molecular FormulaC16H20FN3
Molecular Weight273.35 g/mol
Exact Mass273.16
IUPAC Name5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-fluorobenzonitrile
SMILESCC1(C)C2CNCC2CN1Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H20FN3/c1-16(2)14-8-19-7-13(14)10-20(16)9-11-3-4-15(17)12(5-11)6-18/h3-5,13-14,19H,7-10H2,1-2H3
InChIKeyKAFBTWCIHKJKLI-UHFFFAOYSA-N
XLogP2.13
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-fluorobenzonitrile (CID 107883111) is 5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-fluorobenzonitrile is CC1(C)C2CNCC2CN1Cc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is KAFBTWCIHKJKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3/c1-16(2)14-8-19-7-13(14)10-20(16)9-11-3-4-15(17)12(5-11)6-18/h3-5,13-14,19H,7-10H2,1-2H3.
What are the key properties of 5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-fluorobenzonitrile?
5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 273.35 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107883111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).