2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one

C18H18BrFO3 — CID 167489622

IUPAC2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one
SMILESCOCCOc1ccc(C(=O)C(Br)Cc2ccccc2)cc1F
InChIInChI=1S/C18H18BrFO3/c1-22-9-10-23-17-8-7-14(12-16(17)20)18(21)15(19)11-13-5-3-2-4-6-13/h2-8,12,15H,9-11H2,1H3
InChIKeySEPIGGPYQPMRHC-UHFFFAOYSA-N
MW381.24 g/mol
LogP4.04
Rot. Bonds8

About 2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one

2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one (PubChem CID 167489622) has the molecular formula C18H18BrFO3 and a molecular weight of 381.24 g/mol. Its IUPAC name is 2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one
PubChem CID167489622
Molecular FormulaC18H18BrFO3
Molecular Weight381.24 g/mol
Exact Mass380.04
IUPAC Name2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one
SMILESCOCCOc1ccc(C(=O)C(Br)Cc2ccccc2)cc1F
InChIInChI=1S/C18H18BrFO3/c1-22-9-10-23-17-8-7-14(12-16(17)20)18(21)15(19)11-13-5-3-2-4-6-13/h2-8,12,15H,9-11H2,1H3
InChIKeySEPIGGPYQPMRHC-UHFFFAOYSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
1-[2-(2-methoxyethoxy)phenyl]-2-phenylethanol
CID 104658697
1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone
CID 114333678
2-[3-fluoro-4-(2-methoxyethoxy)phenyl]acetic acid
CID 154827727
(2R)-2-bromo-1-(3-fluoro-4-methoxyphenyl)-2-phenylethanone
CID 914585
(2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one
CID 93481400
[1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate
CID 167489198
N-[(1R)-1,2-diphenylethyl]-3-fluoro-4-methoxybenzamide
CID 27708301
3-fluoro-N-(2-hydroxy-3-phenylpropyl)-4-methoxybenzamide
CID 86264345
4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid
CID 104651443
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789
1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one
CID 12905171

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one?
The IUPAC name of 2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one (CID 167489622) is 2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one.
What is the SMILES notation for 2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one?
The canonical SMILES for 2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one is COCCOc1ccc(C(=O)C(Br)Cc2ccccc2)cc1F.
What is the InChIKey of 2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one?
The InChIKey is SEPIGGPYQPMRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFO3/c1-22-9-10-23-17-8-7-14(12-16(17)20)18(21)15(19)11-13-5-3-2-4-6-13/h2-8,12,15H,9-11H2,1H3.
What are the key properties of 2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one?
2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one has a molecular weight of 381.24 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one is sourced from PubChem (CID 167489622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).