3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene

C12H13BrClFO — CID 134600588

IUPAC3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cc(Cl)c(F)c(Br)c1OC(C)C
InChIInChI=1S/C12H13BrClFO/c1-6(2)8-5-9(14)11(15)10(13)12(8)16-7(3)4/h5,7H,1H2,2-4H3
InChIKeyJEKWFNHTPCLLLO-UHFFFAOYSA-N
MW307.59 g/mol
LogP5.06
Rot. Bonds3

About 3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene

3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene (PubChem CID 134600588) has the molecular formula C12H13BrClFO and a molecular weight of 307.59 g/mol. Its IUPAC name is 3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene
PubChem CID134600588
Molecular FormulaC12H13BrClFO
Molecular Weight307.59 g/mol
Exact Mass305.98
IUPAC Name3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cc(Cl)c(F)c(Br)c1OC(C)C
InChIInChI=1S/C12H13BrClFO/c1-6(2)8-5-9(14)11(15)10(13)12(8)16-7(3)4/h5,7H,1H2,2-4H3
InChIKeyJEKWFNHTPCLLLO-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.59
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene 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 3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene?
The IUPAC name of 3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene (CID 134600588) is 3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene.
What is the SMILES notation for 3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene?
The canonical SMILES for 3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene is C=C(C)c1cc(Cl)c(F)c(Br)c1OC(C)C.
What is the InChIKey of 3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene?
The InChIKey is JEKWFNHTPCLLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFO/c1-6(2)8-5-9(14)11(15)10(13)12(8)16-7(3)4/h5,7H,1H2,2-4H3.
What are the key properties of 3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene?
3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene has a molecular weight of 307.59 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-chloro-2-fluoro-4-propan-2-yloxy-5-prop-1-en-2-ylbenzene is sourced from PubChem (CID 134600588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).