1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one

C11H12BrFO — CID 84709740

IUPAC1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(C(C)F)c(Br)c1
InChIInChI=1S/C11H12BrFO/c1-7(14)5-9-3-4-10(8(2)13)11(12)6-9/h3-4,6,8H,5H2,1-2H3
InChIKeyYYOZLVAIHWPIJS-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.61
Rot. Bonds3

About 1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one

1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one (PubChem CID 84709740) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is 1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one
PubChem CID84709740
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(C(C)F)c(Br)c1
InChIInChI=1S/C11H12BrFO/c1-7(14)5-9-3-4-10(8(2)13)11(12)6-9/h3-4,6,8H,5H2,1-2H3
InChIKeyYYOZLVAIHWPIJS-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(1-fluoroethyl)phenyl]propan-2-one
CID 84657401
1-[4-(bromomethyl)-3-methylphenyl]propan-2-one
CID 131190669
1-(4-bromo-3-sulfanylphenyl)propan-2-one
CID 118835962
1-(4-chloro-3-propan-2-ylphenyl)propan-2-one
CID 157171758
1-[3-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640703
1-[3-(difluoromethyl)phenyl]propan-2-one;fluoromethane
CID 142914280
1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one
CID 83903584
1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one
CID 118830117
1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one
CID 117453199
2-[2-bromo-4-(hydroxymethyl)phenyl]propanoic acid
CID 84806104
1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one
CID 115006083
2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134655936

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one?
The IUPAC name of 1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one (CID 84709740) is 1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one is CC(=O)Cc1ccc(C(C)F)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one?
The InChIKey is YYOZLVAIHWPIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO/c1-7(14)5-9-3-4-10(8(2)13)11(12)6-9/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one?
1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one has a molecular weight of 259.12 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one is sourced from PubChem (CID 84709740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).