4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde

C18H15Cl2F3N2O2 — CID 174754387

IUPAC4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde
SMILESCC(c1ccc(OCC(F)(F)F)c(Cl)c1)N1Cc2c(ccnc2Cl)C1C=O
InChIInChI=1S/C18H15Cl2F3N2O2/c1-10(11-2-3-16(14(19)6-11)27-9-18(21,22)23)25-7-13-12(15(25)8-26)4-5-24-17(13)20/h2-6,8,10,15H,7,9H2,1H3
InChIKeyJLLGCGZXIDZJFY-UHFFFAOYSA-N
MW419.23 g/mol
LogP5.15
Rot. Bonds5

About 4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde

4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde (PubChem CID 174754387) has the molecular formula C18H15Cl2F3N2O2 and a molecular weight of 419.23 g/mol. Its IUPAC name is 4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde
PubChem CID174754387
Molecular FormulaC18H15Cl2F3N2O2
Molecular Weight419.23 g/mol
Exact Mass418.05
IUPAC Name4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde
SMILESCC(c1ccc(OCC(F)(F)F)c(Cl)c1)N1Cc2c(ccnc2Cl)C1C=O
InChIInChI=1S/C18H15Cl2F3N2O2/c1-10(11-2-3-16(14(19)6-11)27-9-18(21,22)23)25-7-13-12(15(25)8-26)4-5-24-17(13)20/h2-6,8,10,15H,7,9H2,1H3
InChIKeyJLLGCGZXIDZJFY-UHFFFAOYSA-N
XLogP5.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.23
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde?
The IUPAC name of 4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde (CID 174754387) is 4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde?
The canonical SMILES for 4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde is CC(c1ccc(OCC(F)(F)F)c(Cl)c1)N1Cc2c(ccnc2Cl)C1C=O.
What is the InChIKey of 4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde?
The InChIKey is JLLGCGZXIDZJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2O2/c1-10(11-2-3-16(14(19)6-11)27-9-18(21,22)23)25-7-13-12(15(25)8-26)4-5-24-17(13)20/h2-6,8,10,15H,7,9H2,1H3.
What are the key properties of 4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde?
4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde has a molecular weight of 419.23 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde is sourced from PubChem (CID 174754387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).