1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene

C15H18BrF3 — CID 114225438

IUPAC1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene
SMILESFc1ccc(CC(CBr)CC2CCC(F)(F)C2)cc1
InChIInChI=1S/C15H18BrF3/c16-10-13(7-11-1-3-14(17)4-2-11)8-12-5-6-15(18,19)9-12/h1-4,12-13H,5-10H2
InChIKeyCQRGYNLNRAGTKR-UHFFFAOYSA-N
MW335.21 g/mol
LogP5.20
Rot. Bonds5

About 1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene

1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene (PubChem CID 114225438) has the molecular formula C15H18BrF3 and a molecular weight of 335.21 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene
PubChem CID114225438
Molecular FormulaC15H18BrF3
Molecular Weight335.21 g/mol
Exact Mass334.05
IUPAC Name1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene
SMILESFc1ccc(CC(CBr)CC2CCC(F)(F)C2)cc1
InChIInChI=1S/C15H18BrF3/c16-10-13(7-11-1-3-14(17)4-2-11)8-12-5-6-15(18,19)9-12/h1-4,12-13H,5-10H2
InChIKeyCQRGYNLNRAGTKR-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.21
LogP ≤ 55.20
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-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene (CID 114225438) is 1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene is Fc1ccc(CC(CBr)CC2CCC(F)(F)C2)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene?
The InChIKey is CQRGYNLNRAGTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3/c16-10-13(7-11-1-3-14(17)4-2-11)8-12-5-6-15(18,19)9-12/h1-4,12-13H,5-10H2.
What are the key properties of 1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene?
1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene has a molecular weight of 335.21 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene is sourced from PubChem (CID 114225438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).