1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene

C15H20BrFO — CID 107657637

IUPAC1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene
SMILESCc1cccc(OCC2(CBr)CCCCC2)c1F
InChIInChI=1S/C15H20BrFO/c1-12-6-5-7-13(14(12)17)18-11-15(10-16)8-3-2-4-9-15/h5-7H,2-4,8-11H2,1H3
InChIKeyGEALMVVDAFIZAX-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.86
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene

1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene (PubChem CID 107657637) has the molecular formula C15H20BrFO and a molecular weight of 315.23 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene
PubChem CID107657637
Molecular FormulaC15H20BrFO
Molecular Weight315.23 g/mol
Exact Mass314.07
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene
SMILESCc1cccc(OCC2(CBr)CCCCC2)c1F
InChIInChI=1S/C15H20BrFO/c1-12-6-5-7-13(14(12)17)18-11-15(10-16)8-3-2-4-9-15/h5-7H,2-4,8-11H2,1H3
InChIKeyGEALMVVDAFIZAX-UHFFFAOYSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.86
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-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene (CID 107657637) is 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene is Cc1cccc(OCC2(CBr)CCCCC2)c1F.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene?
The InChIKey is GEALMVVDAFIZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFO/c1-12-6-5-7-13(14(12)17)18-11-15(10-16)8-3-2-4-9-15/h5-7H,2-4,8-11H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene?
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene has a molecular weight of 315.23 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene is sourced from PubChem (CID 107657637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).