3-bromo-1-chloro-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene

C11H13BrCl2O — CID 86677775

IUPAC3-bromo-1-chloro-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene
SMILESCCOc1c(C(C)Cl)cc(Cl)c(C)c1Br
InChIInChI=1S/C11H13BrCl2O/c1-4-15-11-8(7(3)13)5-9(14)6(2)10(11)12/h5,7H,4H2,1-3H3
InChIKeyNJUYREVDLHOCPI-UHFFFAOYSA-N
MW312.03 g/mol
LogP5.11
Rot. Bonds3

About 3-bromo-1-chloro-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene

3-bromo-1-chloro-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene (PubChem CID 86677775) has the molecular formula C11H13BrCl2O and a molecular weight of 312.03 g/mol. Its IUPAC name is 3-bromo-1-chloro-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene.

Molecular Properties

Compound Name3-bromo-1-chloro-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene
PubChem CID86677775
Molecular FormulaC11H13BrCl2O
Molecular Weight312.03 g/mol
Exact Mass309.95
IUPAC Name3-bromo-1-chloro-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene
SMILESCCOc1c(C(C)Cl)cc(Cl)c(C)c1Br
InChIInChI=1S/C11H13BrCl2O/c1-4-15-11-8(7(3)13)5-9(14)6(2)10(11)12/h5,7H,4H2,1-3H3
InChIKeyNJUYREVDLHOCPI-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.03
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-chloro-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene?
The IUPAC name of 3-bromo-1-chloro-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene (CID 86677775) is 3-bromo-1-chloro-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene.
What is the SMILES notation for 3-bromo-1-chloro-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene?
The canonical SMILES for 3-bromo-1-chloro-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene is CCOc1c(C(C)Cl)cc(Cl)c(C)c1Br.
What is the InChIKey of 3-bromo-1-chloro-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene?
The InChIKey is NJUYREVDLHOCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrCl2O/c1-4-15-11-8(7(3)13)5-9(14)6(2)10(11)12/h5,7H,4H2,1-3H3.
What are the key properties of 3-bromo-1-chloro-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene?
3-bromo-1-chloro-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene has a molecular weight of 312.03 g/mol, XLogP of 5.11, 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-5-(1-chloroethyl)-4-ethoxy-2-methylbenzene is sourced from PubChem (CID 86677775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).