5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene

C13H14BrClF2O2 — CID 107943140

IUPAC5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene
SMILESCCCOC1C(Cl)CC1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C13H14BrClF2O2/c1-2-3-18-13-8(15)6-11(13)19-10-5-7(14)4-9(16)12(10)17/h4-5,8,11,13H,2-3,6H2,1H3
InChIKeyTXJUSGINACFULV-UHFFFAOYSA-N
MW355.61 g/mol
LogP4.28
Rot. Bonds5

About 5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene

5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene (PubChem CID 107943140) has the molecular formula C13H14BrClF2O2 and a molecular weight of 355.61 g/mol. Its IUPAC name is 5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene.

Molecular Properties

Compound Name5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene
PubChem CID107943140
Molecular FormulaC13H14BrClF2O2
Molecular Weight355.61 g/mol
Exact Mass353.98
IUPAC Name5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene
SMILESCCCOC1C(Cl)CC1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C13H14BrClF2O2/c1-2-3-18-13-8(15)6-11(13)19-10-5-7(14)4-9(16)12(10)17/h4-5,8,11,13H,2-3,6H2,1H3
InChIKeyTXJUSGINACFULV-UHFFFAOYSA-N
XLogP4.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.61
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene 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 5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene?
The IUPAC name of 5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene (CID 107943140) is 5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene.
What is the SMILES notation for 5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene?
The canonical SMILES for 5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene is CCCOC1C(Cl)CC1Oc1cc(Br)cc(F)c1F.
What is the InChIKey of 5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene?
The InChIKey is TXJUSGINACFULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClF2O2/c1-2-3-18-13-8(15)6-11(13)19-10-5-7(14)4-9(16)12(10)17/h4-5,8,11,13H,2-3,6H2,1H3.
What are the key properties of 5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene?
5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene has a molecular weight of 355.61 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene is sourced from PubChem (CID 107943140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).