1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene

C14H17BrF2 — CID 107182501

IUPAC1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene
SMILESCc1cc(F)c(C(Br)C2CCCC2C)cc1F
InChIInChI=1S/C14H17BrF2/c1-8-4-3-5-10(8)14(15)11-7-12(16)9(2)6-13(11)17/h6-8,10,14H,3-5H2,1-2H3
InChIKeyWUKLYXSVXQTBGB-UHFFFAOYSA-N
MW303.19 g/mol
LogP5.15
Rot. Bonds2

About 1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene

1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene (PubChem CID 107182501) has the molecular formula C14H17BrF2 and a molecular weight of 303.19 g/mol. Its IUPAC name is 1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene
PubChem CID107182501
Molecular FormulaC14H17BrF2
Molecular Weight303.19 g/mol
Exact Mass302.05
IUPAC Name1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene
SMILESCc1cc(F)c(C(Br)C2CCCC2C)cc1F
InChIInChI=1S/C14H17BrF2/c1-8-4-3-5-10(8)14(15)11-7-12(16)9(2)6-13(11)17/h6-8,10,14H,3-5H2,1-2H3
InChIKeyWUKLYXSVXQTBGB-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.19
LogP ≤ 55.15
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-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene?
The IUPAC name of 1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene (CID 107182501) is 1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene?
The canonical SMILES for 1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene is Cc1cc(F)c(C(Br)C2CCCC2C)cc1F.
What is the InChIKey of 1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene?
The InChIKey is WUKLYXSVXQTBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2/c1-8-4-3-5-10(8)14(15)11-7-12(16)9(2)6-13(11)17/h6-8,10,14H,3-5H2,1-2H3.
What are the key properties of 1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene?
1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene has a molecular weight of 303.19 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene is sourced from PubChem (CID 107182501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).