2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one

C11H11BrF2O3 — CID 19106513

IUPAC2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
SMILESCOc1cc(C(=O)C(C)Br)ccc1OC(F)F
InChIInChI=1S/C11H11BrF2O3/c1-6(12)10(15)7-3-4-8(17-11(13)14)9(5-7)16-2/h3-6,11H,1-2H3
InChIKeyVXDPQMDIBWGODZ-UHFFFAOYSA-N
MW309.11 g/mol
LogP3.26
Rot. Bonds5

About 2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one

2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one (PubChem CID 19106513) has the molecular formula C11H11BrF2O3 and a molecular weight of 309.11 g/mol. Its IUPAC name is 2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
PubChem CID19106513
Molecular FormulaC11H11BrF2O3
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Name2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
SMILESCOc1cc(C(=O)C(C)Br)ccc1OC(F)F
InChIInChI=1S/C11H11BrF2O3/c1-6(12)10(15)7-3-4-8(17-11(13)14)9(5-7)16-2/h3-6,11H,1-2H3
InChIKeyVXDPQMDIBWGODZ-UHFFFAOYSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one
CID 135743391
2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
CID 57154420
(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 93257982
2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 43144155
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213875
3-(difluoromethoxy)-4-methoxybenzamide
CID 47245743
2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid
CID 18706103
4-(difluoromethoxy)-N-[2-(difluoromethoxy)phenyl]-3-methoxybenzamide
CID 8502681
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2-bromo-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-1-one
CID 134619294
2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one
CID 131346277
2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
CID 134619118

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one (CID 19106513) is 2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one is COc1cc(C(=O)C(C)Br)ccc1OC(F)F.
What is the InChIKey of 2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one?
The InChIKey is VXDPQMDIBWGODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O3/c1-6(12)10(15)7-3-4-8(17-11(13)14)9(5-7)16-2/h3-6,11H,1-2H3.
What are the key properties of 2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one?
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one has a molecular weight of 309.11 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one is sourced from PubChem (CID 19106513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).