1-bromo-3-(2-fluoro-5-methylphenyl)cycloheptane

C14H18BrF — CID 64507624

IUPAC1-bromo-3-(2-fluoro-5-methylphenyl)cycloheptane
SMILESCc1ccc(F)c(C2CCCCC(Br)C2)c1
InChIInChI=1S/C14H18BrF/c1-10-6-7-14(16)13(8-10)11-4-2-3-5-12(15)9-11/h6-8,11-12H,2-5,9H2,1H3
InChIKeyMZOSCRATZZPIKI-UHFFFAOYSA-N
MW285.20 g/mol
LogP4.95
Rot. Bonds1

About 1-bromo-3-(2-fluoro-5-methylphenyl)cycloheptane

1-bromo-3-(2-fluoro-5-methylphenyl)cycloheptane (PubChem CID 64507624) has the molecular formula C14H18BrF and a molecular weight of 285.20 g/mol. Its IUPAC name is 1-bromo-3-(2-fluoro-5-methylphenyl)cycloheptane.

Molecular Properties

Compound Name1-bromo-3-(2-fluoro-5-methylphenyl)cycloheptane
PubChem CID64507624
Molecular FormulaC14H18BrF
Molecular Weight285.20 g/mol
Exact Mass284.06
IUPAC Name1-bromo-3-(2-fluoro-5-methylphenyl)cycloheptane
SMILESCc1ccc(F)c(C2CCCCC(Br)C2)c1
InChIInChI=1S/C14H18BrF/c1-10-6-7-14(16)13(8-10)11-4-2-3-5-12(15)9-11/h6-8,11-12H,2-5,9H2,1H3
InChIKeyMZOSCRATZZPIKI-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 54.95
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-3-(2-fluoro-5-methylphenyl)cycloheptane?
The IUPAC name of 1-bromo-3-(2-fluoro-5-methylphenyl)cycloheptane (CID 64507624) is 1-bromo-3-(2-fluoro-5-methylphenyl)cycloheptane.
What is the SMILES notation for 1-bromo-3-(2-fluoro-5-methylphenyl)cycloheptane?
The canonical SMILES for 1-bromo-3-(2-fluoro-5-methylphenyl)cycloheptane is Cc1ccc(F)c(C2CCCCC(Br)C2)c1.
What is the InChIKey of 1-bromo-3-(2-fluoro-5-methylphenyl)cycloheptane?
The InChIKey is MZOSCRATZZPIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF/c1-10-6-7-14(16)13(8-10)11-4-2-3-5-12(15)9-11/h6-8,11-12H,2-5,9H2,1H3.
What are the key properties of 1-bromo-3-(2-fluoro-5-methylphenyl)cycloheptane?
1-bromo-3-(2-fluoro-5-methylphenyl)cycloheptane has a molecular weight of 285.20 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-fluoro-5-methylphenyl)cycloheptane is sourced from PubChem (CID 64507624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).