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

C17H13Cl2F3N2O2 — CID 174801615

IUPAC4-chloro-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde
SMILESO=CC1c2ccnc(Cl)c2CN1Cc1ccc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H13Cl2F3N2O2/c18-13-5-10(1-2-15(13)26-9-17(20,21)22)6-24-7-12-11(14(24)8-25)3-4-23-16(12)19/h1-5,8,14H,6-7,9H2
InChIKeyCYWPMHHXHNLPLO-UHFFFAOYSA-N
MW405.20 g/mol
LogP4.59
Rot. Bonds5

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

4-chloro-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde (PubChem CID 174801615) has the molecular formula C17H13Cl2F3N2O2 and a molecular weight of 405.20 g/mol. Its IUPAC name is 4-chloro-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde
PubChem CID174801615
Molecular FormulaC17H13Cl2F3N2O2
Molecular Weight405.20 g/mol
Exact Mass404.03
IUPAC Name4-chloro-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde
SMILESO=CC1c2ccnc(Cl)c2CN1Cc1ccc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H13Cl2F3N2O2/c18-13-5-10(1-2-15(13)26-9-17(20,21)22)6-24-7-12-11(14(24)8-25)3-4-23-16(12)19/h1-5,8,14H,6-7,9H2
InChIKeyCYWPMHHXHNLPLO-UHFFFAOYSA-N
XLogP4.59
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 54.59
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-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde?
The IUPAC name of 4-chloro-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde (CID 174801615) is 4-chloro-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde?
The canonical SMILES for 4-chloro-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde is O=CC1c2ccnc(Cl)c2CN1Cc1ccc(OCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-chloro-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde?
The InChIKey is CYWPMHHXHNLPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O2/c18-13-5-10(1-2-15(13)26-9-17(20,21)22)6-24-7-12-11(14(24)8-25)3-4-23-16(12)19/h1-5,8,14H,6-7,9H2.
What are the key properties of 4-chloro-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde?
4-chloro-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde has a molecular weight of 405.20 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde is sourced from PubChem (CID 174801615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).