2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone

C10H6BrF5O2 — CID 170998977

IUPAC2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1ccc(C(F)F)cc1OC(F)(F)F
InChIInChI=1S/C10H6BrF5O2/c11-4-7(17)6-2-1-5(9(12)13)3-8(6)18-10(14,15)16/h1-3,9H,4H2
InChIKeyLQTTXEZGDXRNBU-UHFFFAOYSA-N
MW333.05 g/mol
LogP4.10
Rot. Bonds4

About 2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone

2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone (PubChem CID 170998977) has the molecular formula C10H6BrF5O2 and a molecular weight of 333.05 g/mol. Its IUPAC name is 2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
PubChem CID170998977
Molecular FormulaC10H6BrF5O2
Molecular Weight333.05 g/mol
Exact Mass331.95
IUPAC Name2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1ccc(C(F)F)cc1OC(F)(F)F
InChIInChI=1S/C10H6BrF5O2/c11-4-7(17)6-2-1-5(9(12)13)3-8(6)18-10(14,15)16/h1-3,9H,4H2
InChIKeyLQTTXEZGDXRNBU-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.05
LogP ≤ 54.10
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

2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998979
1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 118851290
2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone
CID 170999416
1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616694
2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
CID 170998245
2-chloro-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998989
methyl 2-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]acetate
CID 170998947
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241
5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one
CID 146011315
methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate
CID 134634736
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171028846

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone (CID 170998977) is 2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone is O=C(CBr)c1ccc(C(F)F)cc1OC(F)(F)F.
What is the InChIKey of 2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is LQTTXEZGDXRNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF5O2/c11-4-7(17)6-2-1-5(9(12)13)3-8(6)18-10(14,15)16/h1-3,9H,4H2.
What are the key properties of 2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone?
2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 333.05 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 170998977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).