2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone

C15H9BrF4O2 — CID 146006185

IUPAC2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone
SMILESO=C(c1ccc(COc2cc(F)ccc2F)cc1)C(F)(F)Br
InChIInChI=1S/C15H9BrF4O2/c16-15(19,20)14(21)10-3-1-9(2-4-10)8-22-13-7-11(17)5-6-12(13)18/h1-7H,8H2
InChIKeyPGCNCUXZPVFESG-UHFFFAOYSA-N
MW377.13 g/mol
LogP4.71
Rot. Bonds5

About 2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone

2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone (PubChem CID 146006185) has the molecular formula C15H9BrF4O2 and a molecular weight of 377.13 g/mol. Its IUPAC name is 2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone.

Molecular Properties

Compound Name2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone
PubChem CID146006185
Molecular FormulaC15H9BrF4O2
Molecular Weight377.13 g/mol
Exact Mass375.97
IUPAC Name2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone
SMILESO=C(c1ccc(COc2cc(F)ccc2F)cc1)C(F)(F)Br
InChIInChI=1S/C15H9BrF4O2/c16-15(19,20)14(21)10-3-1-9(2-4-10)8-22-13-7-11(17)5-6-12(13)18/h1-7H,8H2
InChIKeyPGCNCUXZPVFESG-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.13
LogP ≤ 54.71
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 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one
CID 146006222
(2S)-2-amino-2-[4-[(2,5-difluorophenoxy)methyl]phenyl]acetic acid
CID 66513242
(1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine
CID 66512563
3-amino-4-[(4-fluorophenyl)methoxy]benzoic acid
CID 43379780
4-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24526653
magnesium;1,4-difluoro-2-(phenylmethoxy)benzene;bromide
CID 91655643
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]ethanone
CID 112689439
2-bromo-1-(2,5-difluorophenyl)-2,2-difluoroethanone
CID 130136879
3-bromo-4-[(4-fluorophenyl)methoxy]benzoate
CID 8706894
5-[(2-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 107881254
2-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzoic acid
CID 107014211

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone?
The IUPAC name of 2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone (CID 146006185) is 2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone.
What is the SMILES notation for 2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone?
The canonical SMILES for 2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone is O=C(c1ccc(COc2cc(F)ccc2F)cc1)C(F)(F)Br.
What is the InChIKey of 2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone?
The InChIKey is PGCNCUXZPVFESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF4O2/c16-15(19,20)14(21)10-3-1-9(2-4-10)8-22-13-7-11(17)5-6-12(13)18/h1-7H,8H2.
What are the key properties of 2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone?
2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone has a molecular weight of 377.13 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone is sourced from PubChem (CID 146006185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).