1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol

C20H21Cl2F4NO2 — CID 162253748

IUPAC1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol
SMILESCCN1CC(O)(c2cccc(F)c2F)C1.OC(CCl)(CCl)c1cccc(F)c1F
InChIInChI=1S/C11H13F2NO.C9H8Cl2F2O/c1-2-14-6-11(15,7-14)8-4-3-5-9(12)10(8)13;10-4-9(14,5-11)6-2-1-3-7(12)8(6)13/h3-5,15H,2,6-7H2,1H3;1-3,14H,4-5H2
InChIKeyZYICGBOKBMFEIS-UHFFFAOYSA-N
MW454.29 g/mol
LogP4.12
Rot. Bonds5

About 1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol

1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol (PubChem CID 162253748) has the molecular formula C20H21Cl2F4NO2 and a molecular weight of 454.29 g/mol. Its IUPAC name is 1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol.

Molecular Properties

Compound Name1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol
PubChem CID162253748
Molecular FormulaC20H21Cl2F4NO2
Molecular Weight454.29 g/mol
Exact Mass453.09
IUPAC Name1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol
SMILESCCN1CC(O)(c2cccc(F)c2F)C1.OC(CCl)(CCl)c1cccc(F)c1F
InChIInChI=1S/C11H13F2NO.C9H8Cl2F2O/c1-2-14-6-11(15,7-14)8-4-3-5-9(12)10(8)13;10-4-9(14,5-11)6-2-1-3-7(12)8(6)13/h3-5,15H,2,6-7H2,1H3;1-3,14H,4-5H2
InChIKeyZYICGBOKBMFEIS-UHFFFAOYSA-N
XLogP4.12
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol 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 1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol?
The IUPAC name of 1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol (CID 162253748) is 1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol.
What is the SMILES notation for 1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol?
The canonical SMILES for 1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol is CCN1CC(O)(c2cccc(F)c2F)C1.OC(CCl)(CCl)c1cccc(F)c1F.
What is the InChIKey of 1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol?
The InChIKey is ZYICGBOKBMFEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO.C9H8Cl2F2O/c1-2-14-6-11(15,7-14)8-4-3-5-9(12)10(8)13;10-4-9(14,5-11)6-2-1-3-7(12)8(6)13/h3-5,15H,2,6-7H2,1H3;1-3,14H,4-5H2.
What are the key properties of 1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol?
1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol has a molecular weight of 454.29 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(2,3-difluorophenyl)propan-2-ol;3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol is sourced from PubChem (CID 162253748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).