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

C15H18BrCl2F — CID 112571067

IUPAC2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene
SMILESFc1ccc(CC(CCl)(CCl)C2CCCC2)c(Br)c1
InChIInChI=1S/C15H18BrCl2F/c16-14-7-13(19)6-5-11(14)8-15(9-17,10-18)12-3-1-2-4-12/h5-7,12H,1-4,8-10H2
InChIKeyHTCCJAKURLZKML-UHFFFAOYSA-N
MW368.12 g/mol
LogP5.78
Rot. Bonds5

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

2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene (PubChem CID 112571067) has the molecular formula C15H18BrCl2F and a molecular weight of 368.12 g/mol. Its IUPAC name is 2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene
PubChem CID112571067
Molecular FormulaC15H18BrCl2F
Molecular Weight368.12 g/mol
Exact Mass366.00
IUPAC Name2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene
SMILESFc1ccc(CC(CCl)(CCl)C2CCCC2)c(Br)c1
InChIInChI=1S/C15H18BrCl2F/c16-14-7-13(19)6-5-11(14)8-15(9-17,10-18)12-3-1-2-4-12/h5-7,12H,1-4,8-10H2
InChIKeyHTCCJAKURLZKML-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.12
LogP ≤ 55.78
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-cyclopropyl-2-methylpropyl)-4-fluorobenzene
CID 83149908
1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-3-fluorobenzene
CID 112571036
2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene
CID 102621639
3-(2-bromo-4-fluorophenyl)-2-cyclopropyl-N,2-dimethylpropan-1-amine
CID 83148242
2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene
CID 79446810
N-[(2-bromo-4-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867058
2-bromo-1-(cyclopropylmethyl)-4-fluorobenzene
CID 165123188
2-[(2-bromo-4-fluorophenyl)methyl]cyclohexan-1-amine
CID 61382402
2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol
CID 112570993
3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446030
2-(2-bromo-4-fluorophenyl)-1-cyclohexylethanol
CID 62605945
1-(3-chloro-2-cyclopropyl-2-methylpropyl)-4-fluoro-2-methylbenzene
CID 114349943

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene?
The IUPAC name of 2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene (CID 112571067) is 2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene is Fc1ccc(CC(CCl)(CCl)C2CCCC2)c(Br)c1.
What is the InChIKey of 2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene?
The InChIKey is HTCCJAKURLZKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrCl2F/c16-14-7-13(19)6-5-11(14)8-15(9-17,10-18)12-3-1-2-4-12/h5-7,12H,1-4,8-10H2.
What are the key properties of 2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene?
2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene has a molecular weight of 368.12 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene is sourced from PubChem (CID 112571067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).