1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene

C17H12Br2ClF — CID 134514462

IUPAC1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene
SMILESFc1ccc(C(=C2CC2)c2ccc(CBr)cc2Br)c(Cl)c1
InChIInChI=1S/C17H12Br2ClF/c18-9-10-1-5-13(15(19)7-10)17(11-2-3-11)14-6-4-12(21)8-16(14)20/h1,4-8H,2-3,9H2
InChIKeyPLFJDXKGAWAXAS-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.73
Rot. Bonds3

About 1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene

1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene (PubChem CID 134514462) has the molecular formula C17H12Br2ClF and a molecular weight of 430.54 g/mol. Its IUPAC name is 1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene.

Molecular Properties

Compound Name1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene
PubChem CID134514462
Molecular FormulaC17H12Br2ClF
Molecular Weight430.54 g/mol
Exact Mass427.90
IUPAC Name1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene
SMILESFc1ccc(C(=C2CC2)c2ccc(CBr)cc2Br)c(Cl)c1
InChIInChI=1S/C17H12Br2ClF/c18-9-10-1-5-13(15(19)7-10)17(11-2-3-11)14-6-4-12(21)8-16(14)20/h1,4-8H,2-3,9H2
InChIKeyPLFJDXKGAWAXAS-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene?
The IUPAC name of 1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene (CID 134514462) is 1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene.
What is the SMILES notation for 1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene?
The canonical SMILES for 1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene is Fc1ccc(C(=C2CC2)c2ccc(CBr)cc2Br)c(Cl)c1.
What is the InChIKey of 1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene?
The InChIKey is PLFJDXKGAWAXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2ClF/c18-9-10-1-5-13(15(19)7-10)17(11-2-3-11)14-6-4-12(21)8-16(14)20/h1,4-8H,2-3,9H2.
What are the key properties of 1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene?
1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene has a molecular weight of 430.54 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-4-(bromomethyl)phenyl]-cyclopropylidenemethyl]-2-chloro-4-fluorobenzene is sourced from PubChem (CID 134514462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).