2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene

C15H18Br2ClF — CID 102621639

IUPAC2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene
SMILESFc1ccc(Cl)c(CC(CBr)(CBr)C2CCCC2)c1
InChIInChI=1S/C15H18Br2ClF/c16-9-15(10-17,12-3-1-2-4-12)8-11-7-13(19)5-6-14(11)18/h5-7,12H,1-4,8-10H2
InChIKeyMWCSRDRSGXUSGR-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.99
Rot. Bonds5

About 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene

2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene (PubChem CID 102621639) has the molecular formula C15H18Br2ClF and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene.

Molecular Properties

Compound Name2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene
PubChem CID102621639
Molecular FormulaC15H18Br2ClF
Molecular Weight412.57 g/mol
Exact Mass409.94
IUPAC Name2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene
SMILESFc1ccc(Cl)c(CC(CBr)(CBr)C2CCCC2)c1
InChIInChI=1S/C15H18Br2ClF/c16-9-15(10-17,12-3-1-2-4-12)8-11-7-13(19)5-6-14(11)18/h5-7,12H,1-4,8-10H2
InChIKeyMWCSRDRSGXUSGR-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene
CID 112571067
3-[1-(2-chloro-5-fluorophenyl)-2-fluoropropan-2-yl]piperidine
CID 102622006
2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene
CID 102621604
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene
CID 102621610
N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine
CID 102620191
2-[(2-chloro-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 102616731
2-(2-chloro-5-fluorophenyl)-1-cyclopropylethanone
CID 102617613
2-(bromomethyl)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidine
CID 102620187
1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene
CID 102621280
2-(2-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)cyclohexyl]ethanol
CID 102623125
3-(2-chloro-5-fluorophenyl)-1-cyclopentylpropan-1-amine
CID 102616772
1-chloro-2-[(2-chlorocyclopentyl)methyl]-4-fluorobenzene
CID 102619676

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene?
The IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene (CID 102621639) is 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene.
What is the SMILES notation for 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene?
The canonical SMILES for 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene is Fc1ccc(Cl)c(CC(CBr)(CBr)C2CCCC2)c1.
What is the InChIKey of 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene?
The InChIKey is MWCSRDRSGXUSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2ClF/c16-9-15(10-17,12-3-1-2-4-12)8-11-7-13(19)5-6-14(11)18/h5-7,12H,1-4,8-10H2.
What are the key properties of 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene?
2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene has a molecular weight of 412.57 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene is sourced from PubChem (CID 102621639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).