1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene

C13H16BrF — CID 79705445

IUPAC1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene
SMILESCc1cc(F)cc(C2CCCCC2Br)c1
InChIInChI=1S/C13H16BrF/c1-9-6-10(8-11(15)7-9)12-4-2-3-5-13(12)14/h6-8,12-13H,2-5H2,1H3
InChIKeyCPFKQXUXQUVHKM-UHFFFAOYSA-N
MW271.17 g/mol
LogP4.56
Rot. Bonds1

About 1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene

1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene (PubChem CID 79705445) has the molecular formula C13H16BrF and a molecular weight of 271.17 g/mol. Its IUPAC name is 1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene
PubChem CID79705445
Molecular FormulaC13H16BrF
Molecular Weight271.17 g/mol
Exact Mass270.04
IUPAC Name1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene
SMILESCc1cc(F)cc(C2CCCCC2Br)c1
InChIInChI=1S/C13H16BrF/c1-9-6-10(8-11(15)7-9)12-4-2-3-5-13(12)14/h6-8,12-13H,2-5H2,1H3
InChIKeyCPFKQXUXQUVHKM-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.17
LogP ≤ 54.56
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-bromocyclohexyl)-3-fluoro-5-methylbenzene?
The IUPAC name of 1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene (CID 79705445) is 1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene.
What is the SMILES notation for 1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene?
The canonical SMILES for 1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene is Cc1cc(F)cc(C2CCCCC2Br)c1.
What is the InChIKey of 1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene?
The InChIKey is CPFKQXUXQUVHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF/c1-9-6-10(8-11(15)7-9)12-4-2-3-5-13(12)14/h6-8,12-13H,2-5H2,1H3.
What are the key properties of 1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene?
1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene has a molecular weight of 271.17 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene is sourced from PubChem (CID 79705445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).