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

C18H16ClF3N2O2 — CID 174801631

IUPAC4-chloro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde
SMILESCC(c1ccc(OCC(F)(F)F)cc1)N1Cc2c(ccnc2Cl)C1C=O
InChIInChI=1S/C18H16ClF3N2O2/c1-11(12-2-4-13(5-3-12)26-10-18(20,21)22)24-8-15-14(16(24)9-25)6-7-23-17(15)19/h2-7,9,11,16H,8,10H2,1H3
InChIKeyHUUZMBPFMOANTJ-UHFFFAOYSA-N
MW384.79 g/mol
LogP4.49
Rot. Bonds5

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

4-chloro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde (PubChem CID 174801631) has the molecular formula C18H16ClF3N2O2 and a molecular weight of 384.79 g/mol. Its IUPAC name is 4-chloro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde
PubChem CID174801631
Molecular FormulaC18H16ClF3N2O2
Molecular Weight384.79 g/mol
Exact Mass384.09
IUPAC Name4-chloro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde
SMILESCC(c1ccc(OCC(F)(F)F)cc1)N1Cc2c(ccnc2Cl)C1C=O
InChIInChI=1S/C18H16ClF3N2O2/c1-11(12-2-4-13(5-3-12)26-10-18(20,21)22)24-8-15-14(16(24)9-25)6-7-23-17(15)19/h2-7,9,11,16H,8,10H2,1H3
InChIKeyHUUZMBPFMOANTJ-UHFFFAOYSA-N
XLogP4.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 54.49
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde?
The IUPAC name of 4-chloro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde (CID 174801631) is 4-chloro-2-[1-[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-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde?
The canonical SMILES for 4-chloro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde is CC(c1ccc(OCC(F)(F)F)cc1)N1Cc2c(ccnc2Cl)C1C=O.
What is the InChIKey of 4-chloro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde?
The InChIKey is HUUZMBPFMOANTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O2/c1-11(12-2-4-13(5-3-12)26-10-18(20,21)22)24-8-15-14(16(24)9-25)6-7-23-17(15)19/h2-7,9,11,16H,8,10H2,1H3.
What are the key properties of 4-chloro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde?
4-chloro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde has a molecular weight of 384.79 g/mol, XLogP of 4.49, 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-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-1-carbaldehyde is sourced from PubChem (CID 174801631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).