1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene

C16H22BrFO — CID 63468080

IUPAC1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene
SMILESCCC1CCCCC1OC(CBr)c1cccc(F)c1
InChIInChI=1S/C16H22BrFO/c1-2-12-6-3-4-9-15(12)19-16(11-17)13-7-5-8-14(18)10-13/h5,7-8,10,12,15-16H,2-4,6,9,11H2,1H3
InChIKeyXDCYZOUZARTETD-UHFFFAOYSA-N
MW329.25 g/mol
LogP5.25
Rot. Bonds5

About 1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene

1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene (PubChem CID 63468080) has the molecular formula C16H22BrFO and a molecular weight of 329.25 g/mol. Its IUPAC name is 1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene
PubChem CID63468080
Molecular FormulaC16H22BrFO
Molecular Weight329.25 g/mol
Exact Mass328.08
IUPAC Name1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene
SMILESCCC1CCCCC1OC(CBr)c1cccc(F)c1
InChIInChI=1S/C16H22BrFO/c1-2-12-6-3-4-9-15(12)19-16(11-17)13-7-5-8-14(18)10-13/h5,7-8,10,12,15-16H,2-4,6,9,11H2,1H3
InChIKeyXDCYZOUZARTETD-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.25
LogP ≤ 55.25
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

1-bromo-3-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]benzene
CID 55192868
1-[1-(2-ethylcyclohexyl)oxy-2-iodoethyl]-3-methoxybenzene
CID 114772754
2-ethyl-N-[(1S)-1-(3-fluorophenyl)ethyl]cyclohexan-1-amine
CID 81364942
1-bromo-3-(2-bromo-1-cyclohexyloxyethyl)benzene
CID 63468801
N-[(2-ethylcyclohexyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 63861829
2-cycloheptyloxy-2-(3-fluorophenyl)-N-methylethanamine
CID 62109055
1-(2-bromo-1-cyclopentyloxyethyl)-3-methoxybenzene
CID 62113881
2-cyclobutyloxy-N-ethyl-2-(3-fluorophenyl)ethanamine
CID 62383124
1-(2-ethylcyclohexyl)oxy-1-(4-fluorophenyl)butan-2-amine
CID 63457116
1-bromo-3-(2-bromo-1-cyclopropyloxyethyl)benzene
CID 165495012
2-cyclobutyloxy-2-(3-fluorophenyl)-N-methylethanamine
CID 62383123
1-bromo-3-(2-ethylcyclohexyl)oxybenzene
CID 63863406

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene?
The IUPAC name of 1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene (CID 63468080) is 1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene.
What is the SMILES notation for 1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene?
The canonical SMILES for 1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene is CCC1CCCCC1OC(CBr)c1cccc(F)c1.
What is the InChIKey of 1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene?
The InChIKey is XDCYZOUZARTETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFO/c1-2-12-6-3-4-9-15(12)19-16(11-17)13-7-5-8-14(18)10-13/h5,7-8,10,12,15-16H,2-4,6,9,11H2,1H3.
What are the key properties of 1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene?
1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene has a molecular weight of 329.25 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene is sourced from PubChem (CID 63468080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).