1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone

C17H16BrFO2 — CID 107715571

IUPAC1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(OCC(CBr)c2ccccc2)cc1F
InChIInChI=1S/C17H16BrFO2/c1-12(20)16-8-7-15(9-17(16)19)21-11-14(10-18)13-5-3-2-4-6-13/h2-9,14H,10-11H2,1H3
InChIKeyASOGVCSDMGIKJM-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.59
Rot. Bonds6

About 1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone

1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone (PubChem CID 107715571) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is 1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone
PubChem CID107715571
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Name1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(OCC(CBr)c2ccccc2)cc1F
InChIInChI=1S/C17H16BrFO2/c1-12(20)16-8-7-15(9-17(16)19)21-11-14(10-18)13-5-3-2-4-6-13/h2-9,14H,10-11H2,1H3
InChIKeyASOGVCSDMGIKJM-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene
CID 65015849
1-bromo-4-(3-bromo-2-phenylpropoxy)-2-fluorobenzene
CID 65203700
N-[3-(3-bromo-2-phenylpropoxy)phenyl]acetamide
CID 65016573
2-(4-acetyl-3-fluorophenoxy)-2-phenylacetic acid
CID 107714446
2-fluoro-4-(2-hydroxy-2-phenylethoxy)benzoic acid
CID 107675226
methyl 4-(3-bromo-2-phenylpropoxy)benzoate
CID 65016525
1-[2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]ethanone
CID 91863363
1-[4-[(2-ethylphenyl)methoxy]-2-fluorophenyl]ethanone
CID 91863374
(4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide
CID 107719077
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanone
CID 22363866
1-(3-bromo-2-phenylpropoxy)-4-ethylbenzene
CID 65014507

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone?
The IUPAC name of 1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone (CID 107715571) is 1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone is CC(=O)c1ccc(OCC(CBr)c2ccccc2)cc1F.
What is the InChIKey of 1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone?
The InChIKey is ASOGVCSDMGIKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2/c1-12(20)16-8-7-15(9-17(16)19)21-11-14(10-18)13-5-3-2-4-6-13/h2-9,14H,10-11H2,1H3.
What are the key properties of 1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone?
1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone has a molecular weight of 351.22 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone is sourced from PubChem (CID 107715571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).