5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one

C12H11Br2F3O2 — CID 146011315

IUPAC5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one
SMILESO=C(CCCCBr)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H11Br2F3O2/c13-6-2-1-3-10(18)9-5-4-8(14)7-11(9)19-12(15,16)17/h4-5,7H,1-3,6H2
InChIKeyRYEUZRLDYYCHIT-UHFFFAOYSA-N
MW404.02 g/mol
LogP5.10
Rot. Bonds6

About 5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one

5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one (PubChem CID 146011315) has the molecular formula C12H11Br2F3O2 and a molecular weight of 404.02 g/mol. Its IUPAC name is 5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one
PubChem CID146011315
Molecular FormulaC12H11Br2F3O2
Molecular Weight404.02 g/mol
Exact Mass401.91
IUPAC Name5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one
SMILESO=C(CCCCBr)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H11Br2F3O2/c13-6-2-1-3-10(18)9-5-4-8(14)7-11(9)19-12(15,16)17/h4-5,7H,1-3,6H2
InChIKeyRYEUZRLDYYCHIT-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.02
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 146011321
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 146011302
(E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one
CID 146011288
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 70699568
2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone
CID 170999416
3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624915
2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998977
5-bromo-2-(trifluoromethoxy)benzamide
CID 155804273
3-[4-bromo-2-(trifluoromethoxy)anilino]-N-methylpropanamide
CID 103193272
5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one
CID 146009577

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one?
The IUPAC name of 5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one (CID 146011315) is 5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one.
What is the SMILES notation for 5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one?
The canonical SMILES for 5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one is O=C(CCCCBr)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one?
The InChIKey is RYEUZRLDYYCHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2F3O2/c13-6-2-1-3-10(18)9-5-4-8(14)7-11(9)19-12(15,16)17/h4-5,7H,1-3,6H2.
What are the key properties of 5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one?
5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one has a molecular weight of 404.02 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one is sourced from PubChem (CID 146011315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).