1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone

C17H16BrFO2 — CID 104657056

IUPAC1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone
SMILESCCCOc1ccc(C(=O)Cc2ccccc2F)cc1Br
InChIInChI=1S/C17H16BrFO2/c1-2-9-21-17-8-7-13(10-14(17)18)16(20)11-12-5-3-4-6-15(12)19/h3-8,10H,2,9,11H2,1H3
InChIKeyKHZXOCNMGCMOND-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.80
Rot. Bonds6

About 1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone

1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone (PubChem CID 104657056) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is 1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone
PubChem CID104657056
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Name1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone
SMILESCCCOc1ccc(C(=O)Cc2ccccc2F)cc1Br
InChIInChI=1S/C17H16BrFO2/c1-2-9-21-17-8-7-13(10-14(17)18)16(20)11-12-5-3-4-6-15(12)19/h3-8,10H,2,9,11H2,1H3
InChIKeyKHZXOCNMGCMOND-UHFFFAOYSA-N
XLogP4.80
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 ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone
CID 104657086
1-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)ethanone
CID 115565954
(3-bromo-4-propoxyphenyl)-(4-chloro-3-fluorophenyl)methanone
CID 107998416
(3-bromo-4-propoxyphenyl)-(4-fluoro-3-methylphenyl)methanone
CID 104657035
(3-bromo-4-propoxyphenyl)-(3,5-difluorophenyl)methanone
CID 104656996
1-(3-bromo-4-propoxyphenyl)nonan-1-one
CID 104657071
3-bromo-N-(4-fluorophenyl)-4-propoxybenzamide
CID 17342674
(4-bromo-3-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanone
CID 104657090
(3-bromo-4-propoxyphenyl)-(2,5-dichlorophenyl)methanone
CID 104656991
(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012636
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone (CID 104657056) is 1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone is CCCOc1ccc(C(=O)Cc2ccccc2F)cc1Br.
What is the InChIKey of 1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone?
The InChIKey is KHZXOCNMGCMOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2/c1-2-9-21-17-8-7-13(10-14(17)18)16(20)11-12-5-3-4-6-15(12)19/h3-8,10H,2,9,11H2,1H3.
What are the key properties of 1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone?
1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone has a molecular weight of 351.22 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 104657056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).