1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene

C17H18BrFO — CID 63542603

IUPAC1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene
SMILESCC(C)Oc1cccc(C(Br)Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H18BrFO/c1-12(2)20-16-5-3-4-14(11-16)17(18)10-13-6-8-15(19)9-7-13/h3-9,11-12,17H,10H2,1-2H3
InChIKeyBODAVWWADLNEJG-UHFFFAOYSA-N
MW337.23 g/mol
LogP5.29
Rot. Bonds5

About 1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene

1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene (PubChem CID 63542603) has the molecular formula C17H18BrFO and a molecular weight of 337.23 g/mol. Its IUPAC name is 1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene
PubChem CID63542603
Molecular FormulaC17H18BrFO
Molecular Weight337.23 g/mol
Exact Mass336.05
IUPAC Name1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene
SMILESCC(C)Oc1cccc(C(Br)Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H18BrFO/c1-12(2)20-16-5-3-4-14(11-16)17(18)10-13-6-8-15(19)9-7-13/h3-9,11-12,17H,10H2,1-2H3
InChIKeyBODAVWWADLNEJG-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.23
LogP ≤ 55.29
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-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene
CID 63530049
1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene
CID 63544543
1-bromo-3-[1-bromo-2-(4-fluorophenyl)ethyl]benzene
CID 63542087
2-[1-bromo-2-(4-fluorophenyl)ethyl]naphthalene
CID 63542085
1-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
2-(4-bromophenyl)-N-methyl-1-(3-propan-2-yloxyphenyl)ethanamine
CID 63527212
2-(3-fluorophenyl)-1-(3-propan-2-yloxyphenyl)ethanamine
CID 62919131
1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene
CID 63520593
2-(4-fluorophenyl)-1-(4-propan-2-yloxyphenyl)ethanol
CID 61087614
1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304174
1-(1-bromo-2-phenylethyl)-3-propoxybenzene
CID 63529881
2-(4-fluorophenyl)-1-(3-methoxyphenyl)-N-methylethanamine
CID 60799315

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene?
The IUPAC name of 1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene (CID 63542603) is 1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene.
What is the SMILES notation for 1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene?
The canonical SMILES for 1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene is CC(C)Oc1cccc(C(Br)Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene?
The InChIKey is BODAVWWADLNEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO/c1-12(2)20-16-5-3-4-14(11-16)17(18)10-13-6-8-15(19)9-7-13/h3-9,11-12,17H,10H2,1-2H3.
What are the key properties of 1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene?
1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene has a molecular weight of 337.23 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene is sourced from PubChem (CID 63542603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).