4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride

C10H7BrClF3O2 — CID 175381485

IUPAC4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride
SMILESO=C(Cl)c1ccc(Br)cc1O[C@@H](CF)C(F)F
InChIInChI=1S/C10H7BrClF3O2/c11-5-1-2-6(9(12)16)7(3-5)17-8(4-13)10(14)15/h1-3,8,10H,4H2/t8-/m0/s1
InChIKeyRDDKSLXHVGIFJN-QMMMGPOBSA-N
MW331.52 g/mol
LogP3.81
Rot. Bonds5

About 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride

4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride (PubChem CID 175381485) has the molecular formula C10H7BrClF3O2 and a molecular weight of 331.52 g/mol. Its IUPAC name is 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride.

Molecular Properties

Compound Name4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride
PubChem CID175381485
Molecular FormulaC10H7BrClF3O2
Molecular Weight331.52 g/mol
Exact Mass329.93
IUPAC Name4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride
SMILESO=C(Cl)c1ccc(Br)cc1O[C@@H](CF)C(F)F
InChIInChI=1S/C10H7BrClF3O2/c11-5-1-2-6(9(12)16)7(3-5)17-8(4-13)10(14)15/h1-3,8,10H,4H2/t8-/m0/s1
InChIKeyRDDKSLXHVGIFJN-QMMMGPOBSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile
CID 175381487
4-bromobenzene-1,2-dicarbonyl chloride
CID 14784692
4-chloro-2-(difluoromethoxy)benzoyl chloride
CID 131010858
4-bromo-2-(difluoromethoxy)-N-methylbenzamide
CID 170995658
4-bromo-2-(fluoromethoxy)benzoic acid
CID 172802099
1-(4-bromo-2-pentan-3-yloxyphenyl)ethanone
CID 102948061
1-[4-bromo-2-(fluoromethoxy)phenyl]propan-1-one
CID 118852695
N-[5-bromo-2-(difluoromethoxy)phenyl]-2-chloroacetamide
CID 166431693
1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone
CID 160918607
ethyl 2-(5-bromo-2-methylphenoxy)-2-fluoroacetate
CID 107283157
2-(2-acetyl-5-bromophenoxy)propanenitrile
CID 102948025
[4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 171037100

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride?
The IUPAC name of 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride (CID 175381485) is 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride.
What is the SMILES notation for 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride?
The canonical SMILES for 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride is O=C(Cl)c1ccc(Br)cc1O[C@@H](CF)C(F)F.
What is the InChIKey of 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride?
The InChIKey is RDDKSLXHVGIFJN-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H7BrClF3O2/c11-5-1-2-6(9(12)16)7(3-5)17-8(4-13)10(14)15/h1-3,8,10H,4H2/t8-/m0/s1.
What are the key properties of 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride?
4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride has a molecular weight of 331.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride is sourced from PubChem (CID 175381485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).