3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one

C10H7BrClF3O2 — CID 134625193

IUPAC3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCBr)c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C10H7BrClF3O2/c11-4-3-9(16)7-2-1-6(5-8(7)12)17-10(13,14)15/h1-2,5H,3-4H2
InChIKeyBSUDRILGUOAGSK-UHFFFAOYSA-N
MW331.52 g/mol
LogP4.21
Rot. Bonds4

About 3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one

3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 134625193) has the molecular formula C10H7BrClF3O2 and a molecular weight of 331.52 g/mol. Its IUPAC name is 3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID134625193
Molecular FormulaC10H7BrClF3O2
Molecular Weight331.52 g/mol
Exact Mass329.93
IUPAC Name3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCBr)c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C10H7BrClF3O2/c11-4-3-9(16)7-2-1-6(5-8(7)12)17-10(13,14)15/h1-2,5H,3-4H2
InChIKeyBSUDRILGUOAGSK-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 54.21
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

3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624915
3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one
CID 134624497
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171028846
3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134624533
1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134616227
propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate
CID 133054468
3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one
CID 130783069
3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625807
3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134638540
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
2-[2-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetic acid
CID 166132507
1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one
CID 83988078

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one (CID 134625193) is 3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCBr)c1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is BSUDRILGUOAGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3O2/c11-4-3-9(16)7-2-1-6(5-8(7)12)17-10(13,14)15/h1-2,5H,3-4H2.
What are the key properties of 3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one?
3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 331.52 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134625193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).