1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one

C11H9BrF4O — CID 166641247

IUPAC1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one
SMILESO=C(CBr)Cc1c(C(F)F)cccc1C(F)F
InChIInChI=1S/C11H9BrF4O/c12-5-6(17)4-9-7(10(13)14)2-1-3-8(9)11(15)16/h1-3,10-11H,4-5H2
InChIKeyMTRSBEKRHPFTPJ-UHFFFAOYSA-N
MW313.09 g/mol
LogP4.07
Rot. Bonds5

About 1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one

1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one (PubChem CID 166641247) has the molecular formula C11H9BrF4O and a molecular weight of 313.09 g/mol. Its IUPAC name is 1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one.

Molecular Properties

Compound Name1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one
PubChem CID166641247
Molecular FormulaC11H9BrF4O
Molecular Weight313.09 g/mol
Exact Mass311.98
IUPAC Name1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one
SMILESO=C(CBr)Cc1c(C(F)F)cccc1C(F)F
InChIInChI=1S/C11H9BrF4O/c12-5-6(17)4-9-7(10(13)14)2-1-3-8(9)11(15)16/h1-3,10-11H,4-5H2
InChIKeyMTRSBEKRHPFTPJ-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.09
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[3-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 134616445
2-[2-(3-bromo-2-oxopropyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657293
1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815386
2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657561
1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one
CID 134616133
1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one
CID 134616468
2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135740885
2-bromo-1-[2-(difluoromethyl)phenyl]ethanone
CID 177183939
3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one
CID 131417026
1-bromo-3-[2-(difluoromethyl)-4-methylphenyl]propan-2-one
CID 134616126
1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one
CID 134616532
1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one
CID 134616711

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one?
The IUPAC name of 1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one (CID 166641247) is 1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one.
What is the SMILES notation for 1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one?
The canonical SMILES for 1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one is O=C(CBr)Cc1c(C(F)F)cccc1C(F)F.
What is the InChIKey of 1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one?
The InChIKey is MTRSBEKRHPFTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF4O/c12-5-6(17)4-9-7(10(13)14)2-1-3-8(9)11(15)16/h1-3,10-11H,4-5H2.
What are the key properties of 1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one?
1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one has a molecular weight of 313.09 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one is sourced from PubChem (CID 166641247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).