1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene

C14H18BrFO — CID 112613992

IUPAC1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene
SMILESCC1CCCC(Oc2c(F)cccc2CBr)C1
InChIInChI=1S/C14H18BrFO/c1-10-4-2-6-12(8-10)17-14-11(9-15)5-3-7-13(14)16/h3,5,7,10,12H,2,4,6,8-9H2,1H3
InChIKeyXEUOCCSMRVURKR-UHFFFAOYSA-N
MW301.20 g/mol
LogP4.68
Rot. Bonds3

About 1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene

1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene (PubChem CID 112613992) has the molecular formula C14H18BrFO and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene
PubChem CID112613992
Molecular FormulaC14H18BrFO
Molecular Weight301.20 g/mol
Exact Mass300.05
IUPAC Name1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene
SMILESCC1CCCC(Oc2c(F)cccc2CBr)C1
InChIInChI=1S/C14H18BrFO/c1-10-4-2-6-12(8-10)17-14-11(9-15)5-3-7-13(14)16/h3,5,7,10,12H,2,4,6,8-9H2,1H3
InChIKeyXEUOCCSMRVURKR-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2-cyclopentyloxy-3-fluorophenyl)methanol
CID 112613227
N-[[3-fluoro-2-(4-methylcyclohexyl)oxyphenyl]methyl]propan-2-amine
CID 115955018
1-[2-(3-ethylcyclohexyl)oxy-3-fluorophenyl]propan-2-amine
CID 115958688
1-[2-fluoro-6-(3-methylcyclohexyl)oxyphenyl]-N-methylethanamine
CID 43285864
1-[2-(3-ethylcyclohexyl)oxy-3-fluorophenyl]butan-2-amine
CID 115958827
1-(2-fluorophenyl)-3-(3-methylcyclohexyl)oxypropan-2-one
CID 43800867
3-fluoro-2-(3-methoxycyclohexyl)oxyaniline
CID 104831451
1-[2-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]butan-2-amine
CID 115958807
2-[2-(3-methylcyclohexyl)oxyphenyl]ethanol
CID 107713283
1-chloro-2-cyclopentyloxy-3-fluorobenzene
CID 130057769
[3-fluoro-2-(3-methylcyclohexyl)oxy-4-pyridinyl]methanamine
CID 105390958
1-[2-(4-ethylcyclohexyl)oxy-3-fluorophenyl]propan-2-amine
CID 115958578

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene?
The IUPAC name of 1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene (CID 112613992) is 1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene.
What is the SMILES notation for 1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene?
The canonical SMILES for 1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene is CC1CCCC(Oc2c(F)cccc2CBr)C1.
What is the InChIKey of 1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene?
The InChIKey is XEUOCCSMRVURKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO/c1-10-4-2-6-12(8-10)17-14-11(9-15)5-3-7-13(14)16/h3,5,7,10,12H,2,4,6,8-9H2,1H3.
What are the key properties of 1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene?
1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene has a molecular weight of 301.20 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-fluoro-2-(3-methylcyclohexyl)oxybenzene is sourced from PubChem (CID 112613992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).