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

C15H18Br3F — CID 112571141

IUPAC4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene
SMILESFc1cc(Br)ccc1CC(CBr)(CBr)C1CCCC1
InChIInChI=1S/C15H18Br3F/c16-9-15(10-17,12-3-1-2-4-12)8-11-5-6-13(18)7-14(11)19/h5-7,12H,1-4,8-10H2
InChIKeyBLJOUHZPOTYAGI-UHFFFAOYSA-N
MW457.02 g/mol
LogP6.10
Rot. Bonds5

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

4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene (PubChem CID 112571141) has the molecular formula C15H18Br3F and a molecular weight of 457.02 g/mol. Its IUPAC name is 4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene
PubChem CID112571141
Molecular FormulaC15H18Br3F
Molecular Weight457.02 g/mol
Exact Mass453.89
IUPAC Name4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene
SMILESFc1cc(Br)ccc1CC(CBr)(CBr)C1CCCC1
InChIInChI=1S/C15H18Br3F/c16-9-15(10-17,12-3-1-2-4-12)8-11-5-6-13(18)7-14(11)19/h5-7,12H,1-4,8-10H2
InChIKeyBLJOUHZPOTYAGI-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.02
LogP ≤ 56.10
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-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol
CID 112570993
2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene
CID 102621639
3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446033
2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene
CID 112571067
4-bromo-1-[(2-chlorocyclohexyl)methyl]-2-fluorobenzene
CID 63459847
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene
CID 79445536
2-(4-bromo-2-fluorophenyl)-1-cycloheptylethanamine
CID 65399396
N-[4-(4-bromo-2-fluorophenyl)-3,3-dimethylbutyl]cyclopropanamine
CID 81023434
4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene
CID 79444090
1-(4-bromo-2-fluorophenyl)-3-cyclopentylsulfanylpropan-2-amine
CID 65138710
2-(4-bromo-2-fluorophenyl)-1-piperidin-2-ylethanol
CID 106634576
2-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine
CID 104703835

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene?
The IUPAC name of 4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene (CID 112571141) is 4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene is Fc1cc(Br)ccc1CC(CBr)(CBr)C1CCCC1.
What is the InChIKey of 4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene?
The InChIKey is BLJOUHZPOTYAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br3F/c16-9-15(10-17,12-3-1-2-4-12)8-11-5-6-13(18)7-14(11)19/h5-7,12H,1-4,8-10H2.
What are the key properties of 4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene?
4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene has a molecular weight of 457.02 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene is sourced from PubChem (CID 112571141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).