2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone

C11H12BrFO2 — CID 82489135

IUPAC2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(C(=O)CBr)cc1F
InChIInChI=1S/C11H12BrFO2/c1-7(2)15-11-4-3-8(5-9(11)13)10(14)6-12/h3-5,7H,6H2,1-2H3
InChIKeyIAMXKBRNCZOIPN-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.19
Rot. Bonds4

About 2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone

2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone (PubChem CID 82489135) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is 2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone
PubChem CID82489135
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Name2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(C(=O)CBr)cc1F
InChIInChI=1S/C11H12BrFO2/c1-7(2)15-11-4-3-8(5-9(11)13)10(14)6-12/h3-5,7H,6H2,1-2H3
InChIKeyIAMXKBRNCZOIPN-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 53.19
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

methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 95463518
2-amino-1-(3-fluoro-4-propan-2-yloxyphenyl)propan-1-one
CID 82287555
3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one
CID 134625396
1-(4-acetyl-3-fluorophenyl)-2-bromoethanone
CID 19853167
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
1-(3-methyl-4-propan-2-yloxyphenyl)propan-1-one
CID 82051543
(3-fluoro-4-propan-2-yloxyphenyl)methanol
CID 28945931
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
2-bromo-1-(4-fluoro-3-hydroxyphenyl)ethanone
CID 126970439
(3-fluoro-4-propan-2-yloxyphenyl)-(1-methylimidazol-2-yl)methanone
CID 82485496
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
3-fluoro-4-propan-2-yloxybenzenesulfonic acid
CID 82475780

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone (CID 82489135) is 2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone is CC(C)Oc1ccc(C(=O)CBr)cc1F.
What is the InChIKey of 2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone?
The InChIKey is IAMXKBRNCZOIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-7(2)15-11-4-3-8(5-9(11)13)10(14)6-12/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone?
2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone has a molecular weight of 275.12 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 82489135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).