1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene

C15H10BrCl2F — CID 89436956

IUPAC1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene
SMILESC1=CC(=C(C=C1Cl)CBr)/C=C/C2=C(C=C(C=C2)Cl)F
InChIInChI=1S/C15H10BrCl2F/c16-9-12-7-13(17)5-3-10(12)1-2-11-4-6-14(18)8-15(11)19/h1-8H,9H2/b2-1+
InChIKeyKXLFYGXXEDAOPX-OWOJBTEDSA-N
MW360.00 g/mol
LogP6.10
Rot. Bonds3

About 1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene

1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene (PubChem CID 89436956) has the molecular formula C15H10BrCl2F and a molecular weight of 360.00 g/mol. Its IUPAC name is 1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene
PubChem CID89436956
Molecular FormulaC15H10BrCl2F
Molecular Weight360.00 g/mol
Exact Mass357.93
IUPAC Name1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene
SMILESC1=CC(=C(C=C1Cl)CBr)/C=C/C2=C(C=C(C=C2)Cl)F
InChIInChI=1S/C15H10BrCl2F/c16-9-12-7-13(17)5-3-10(12)1-2-11-4-6-14(18)8-15(11)19/h1-8H,9H2/b2-1+
InChIKeyKXLFYGXXEDAOPX-OWOJBTEDSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity311

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.00
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene?
The IUPAC name of 1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene (CID 89436956) is 1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene is C1=CC(=C(C=C1Cl)CBr)/C=C/C2=C(C=C(C=C2)Cl)F.
What is the InChIKey of 1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene?
The InChIKey is KXLFYGXXEDAOPX-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H10BrCl2F/c16-9-12-7-13(17)5-3-10(12)1-2-11-4-6-14(18)8-15(11)19/h1-8H,9H2/b2-1+.
What are the key properties of 1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene?
1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene has a molecular weight of 360.00 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene is sourced from PubChem (CID 89436956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).