1-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene

C16H21Br2F — CID 114193421

IUPAC1-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene
SMILESFc1ccc(C(CBr)(CBr)CCC2CCCC2)cc1
InChIInChI=1S/C16H21Br2F/c17-11-16(12-18,10-9-13-3-1-2-4-13)14-5-7-15(19)8-6-14/h5-8,13H,1-4,9-12H2
InChIKeyACUHXQTVMJZYLN-UHFFFAOYSA-N
MW392.15 g/mol
LogP5.82
Rot. Bonds6

About 1-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene

1-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene (PubChem CID 114193421) has the molecular formula C16H21Br2F and a molecular weight of 392.15 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene
PubChem CID114193421
Molecular FormulaC16H21Br2F
Molecular Weight392.15 g/mol
Exact Mass390.00
IUPAC Name1-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene
SMILESFc1ccc(C(CBr)(CBr)CCC2CCCC2)cc1
InChIInChI=1S/C16H21Br2F/c17-11-16(12-18,10-9-13-3-1-2-4-13)14-5-7-15(19)8-6-14/h5-8,13H,1-4,9-12H2
InChIKeyACUHXQTVMJZYLN-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.15
LogP ≤ 55.82
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-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene (CID 114193421) is 1-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene is Fc1ccc(C(CBr)(CBr)CCC2CCCC2)cc1.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene?
The InChIKey is ACUHXQTVMJZYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2F/c17-11-16(12-18,10-9-13-3-1-2-4-13)14-5-7-15(19)8-6-14/h5-8,13H,1-4,9-12H2.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene?
1-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene has a molecular weight of 392.15 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)-4-cyclopentylbutan-2-yl]-4-fluorobenzene is sourced from PubChem (CID 114193421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).