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

C16H20FN3 — CID 66242758

IUPAC3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile
SMILESCC1(C)C2CNCC2CN1Cc1cc(C#N)ccc1F
InChIInChI=1S/C16H20FN3/c1-16(2)14-8-19-7-13(14)10-20(16)9-12-5-11(6-18)3-4-15(12)17/h3-5,13-14,19H,7-10H2,1-2H3
InChIKeyMPSKEGGSOKRYIE-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.13
Rot. Bonds2

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

3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile (PubChem CID 66242758) has the molecular formula C16H20FN3 and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile
PubChem CID66242758
Molecular FormulaC16H20FN3
Molecular Weight273.35 g/mol
Exact Mass273.16
IUPAC Name3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile
SMILESCC1(C)C2CNCC2CN1Cc1cc(C#N)ccc1F
InChIInChI=1S/C16H20FN3/c1-16(2)14-8-19-7-13(14)10-20(16)9-12-5-11(6-18)3-4-15(12)17/h3-5,13-14,19H,7-10H2,1-2H3
InChIKeyMPSKEGGSOKRYIE-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 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile (CID 66242758) is 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile is CC1(C)C2CNCC2CN1Cc1cc(C#N)ccc1F.
What is the InChIKey of 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is MPSKEGGSOKRYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3/c1-16(2)14-8-19-7-13(14)10-20(16)9-12-5-11(6-18)3-4-15(12)17/h3-5,13-14,19H,7-10H2,1-2H3.
What are the key properties of 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile?
3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-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 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 66242758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).