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

C11H10BrF3O2 — CID 134625236

IUPAC3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCOc1cc(C(F)(F)F)ccc1C(=O)CCBr
InChIInChI=1S/C11H10BrF3O2/c1-17-10-6-7(11(13,14)15)2-3-8(10)9(16)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyQXPCQWKLKGHXMP-UHFFFAOYSA-N
MW311.10 g/mol
LogP3.68
Rot. Bonds4

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

3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 134625236) has the molecular formula C11H10BrF3O2 and a molecular weight of 311.10 g/mol. Its IUPAC name is 3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID134625236
Molecular FormulaC11H10BrF3O2
Molecular Weight311.10 g/mol
Exact Mass309.98
IUPAC Name3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCOc1cc(C(F)(F)F)ccc1C(=O)CCBr
InChIInChI=1S/C11H10BrF3O2/c1-17-10-6-7(11(13,14)15)2-3-8(10)9(16)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyQXPCQWKLKGHXMP-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 53.68
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

3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625137
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one
CID 134622834
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 82262815
[2-methoxy-4-(trifluoromethyl)phenyl]-phenylmethanone
CID 82631409
methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146008638
N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(trifluoromethyl)benzamide
CID 66681124
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009331

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one (CID 134625236) is 3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one is COc1cc(C(F)(F)F)ccc1C(=O)CCBr.
What is the InChIKey of 3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is QXPCQWKLKGHXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O2/c1-17-10-6-7(11(13,14)15)2-3-8(10)9(16)4-5-12/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one?
3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 311.10 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 134625236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).