4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene

C12H13BrClF — CID 116540408

IUPAC4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene
SMILESCC1(c2cc(Br)ccc2F)CCC(Cl)C1
InChIInChI=1S/C12H13BrClF/c1-12(5-4-9(14)7-12)10-6-8(13)2-3-11(10)15/h2-3,6,9H,4-5,7H2,1H3
InChIKeyAWFDGZMFCQSXRW-UHFFFAOYSA-N
MW291.59 g/mol
LogP4.64
Rot. Bonds1

About 4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene

4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene (PubChem CID 116540408) has the molecular formula C12H13BrClF and a molecular weight of 291.59 g/mol. Its IUPAC name is 4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene
PubChem CID116540408
Molecular FormulaC12H13BrClF
Molecular Weight291.59 g/mol
Exact Mass289.99
IUPAC Name4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene
SMILESCC1(c2cc(Br)ccc2F)CCC(Cl)C1
InChIInChI=1S/C12H13BrClF/c1-12(5-4-9(14)7-12)10-6-8(13)2-3-11(10)15/h2-3,6,9H,4-5,7H2,1H3
InChIKeyAWFDGZMFCQSXRW-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.59
LogP ≤ 54.64
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 4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene?
The IUPAC name of 4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene (CID 116540408) is 4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene is CC1(c2cc(Br)ccc2F)CCC(Cl)C1.
What is the InChIKey of 4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene?
The InChIKey is AWFDGZMFCQSXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClF/c1-12(5-4-9(14)7-12)10-6-8(13)2-3-11(10)15/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene?
4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene has a molecular weight of 291.59 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene is sourced from PubChem (CID 116540408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).