(5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone

C14H16ClFN2O — CID 66207437

IUPAC(5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCC1C2CNCC2CN1C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C14H16ClFN2O/c1-8-12-6-17-5-9(12)7-18(8)14(19)11-4-10(15)2-3-13(11)16/h2-4,8-9,12,17H,5-7H2,1H3
InChIKeyYHZPMDRUDSOCMG-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.16
Rot. Bonds1

About (5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone

(5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 66207437) has the molecular formula C14H16ClFN2O and a molecular weight of 282.75 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID66207437
Molecular FormulaC14H16ClFN2O
Molecular Weight282.75 g/mol
Exact Mass282.09
IUPAC Name(5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCC1C2CNCC2CN1C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C14H16ClFN2O/c1-8-12-6-17-5-9(12)7-18(8)14(19)11-4-10(15)2-3-13(11)16/h2-4,8-9,12,17H,5-7H2,1H3
InChIKeyYHZPMDRUDSOCMG-UHFFFAOYSA-N
XLogP2.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 66207437) is (5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is CC1C2CNCC2CN1C(=O)c1cc(Cl)ccc1F.
What is the InChIKey of (5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is YHZPMDRUDSOCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O/c1-8-12-6-17-5-9(12)7-18(8)14(19)11-4-10(15)2-3-13(11)16/h2-4,8-9,12,17H,5-7H2,1H3.
What are the key properties of (5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
(5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 282.75 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 66207437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).