1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one

C11H8BrF5O — CID 134616458

IUPAC1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(C(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8BrF5O/c12-5-9(18)3-6-1-7(10(13)14)4-8(2-6)11(15,16)17/h1-2,4,10H,3,5H2
InChIKeyJIWTWTFCNJGBTF-UHFFFAOYSA-N
MW331.08 g/mol
LogP4.15
Rot. Bonds4

About 1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one

1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 134616458) has the molecular formula C11H8BrF5O and a molecular weight of 331.08 g/mol. Its IUPAC name is 1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one
PubChem CID134616458
Molecular FormulaC11H8BrF5O
Molecular Weight331.08 g/mol
Exact Mass329.97
IUPAC Name1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(C(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8BrF5O/c12-5-9(18)3-6-1-7(10(13)14)4-8(2-6)11(15,16)17/h1-2,4,10H,3,5H2
InChIKeyJIWTWTFCNJGBTF-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.08
LogP ≤ 54.15
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-bromo-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616516
1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616428
1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616485
1-bromo-3-[3-(difluoromethyl)-5-methoxyphenyl]propan-2-one
CID 134616465
1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one
CID 134616468
1-bromo-3-(3,5-difluorophenyl)propan-2-one
CID 53403276
1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616694
1-bromo-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-2-one
CID 134616187
1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 165377879
1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one
CID 166641037
2-[3,5-bis(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 87486222
2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one
CID 119008601

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one (CID 134616458) is 1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one is O=C(CBr)Cc1cc(C(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is JIWTWTFCNJGBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF5O/c12-5-9(18)3-6-1-7(10(13)14)4-8(2-6)11(15,16)17/h1-2,4,10H,3,5H2.
What are the key properties of 1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 331.08 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 134616458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).