1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene

C13H16BrFO — CID 82812443

IUPAC1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(C2CCCC(Br)C2)c1F
InChIInChI=1S/C13H16BrFO/c1-16-12-7-3-6-11(13(12)15)9-4-2-5-10(14)8-9/h3,6-7,9-10H,2,4-5,8H2,1H3
InChIKeyXSGFCPHLMGDVSR-UHFFFAOYSA-N
MW287.17 g/mol
LogP4.26
Rot. Bonds2

About 1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene

1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene (PubChem CID 82812443) has the molecular formula C13H16BrFO and a molecular weight of 287.17 g/mol. Its IUPAC name is 1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene
PubChem CID82812443
Molecular FormulaC13H16BrFO
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(C2CCCC(Br)C2)c1F
InChIInChI=1S/C13H16BrFO/c1-16-12-7-3-6-11(13(12)15)9-4-2-5-10(14)8-9/h3,6-7,9-10H,2,4-5,8H2,1H3
InChIKeyXSGFCPHLMGDVSR-UHFFFAOYSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene?
The IUPAC name of 1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene (CID 82812443) is 1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene.
What is the SMILES notation for 1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene?
The canonical SMILES for 1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene is COc1cccc(C2CCCC(Br)C2)c1F.
What is the InChIKey of 1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene?
The InChIKey is XSGFCPHLMGDVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO/c1-16-12-7-3-6-11(13(12)15)9-4-2-5-10(14)8-9/h3,6-7,9-10H,2,4-5,8H2,1H3.
What are the key properties of 1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene?
1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene has a molecular weight of 287.17 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene is sourced from PubChem (CID 82812443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).