2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid

C12H5F9O4 — CID 146004605

IUPAC2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H5F9O4/c13-9(14,11(17,18)10(15,16)8(23)24)7(22)5-3-1-2-4-6(5)25-12(19,20)21/h1-4H,(H,23,24)
InChIKeyMFNAFIZEBHUOHS-UHFFFAOYSA-N
MW384.15 g/mol
LogP3.76
Rot. Bonds6

About 2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid

2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid (PubChem CID 146004605) has the molecular formula C12H5F9O4 and a molecular weight of 384.15 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid
PubChem CID146004605
Molecular FormulaC12H5F9O4
Molecular Weight384.15 g/mol
Exact Mass384.00
IUPAC Name2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H5F9O4/c13-9(14,11(17,18)10(15,16)8(23)24)7(22)5-3-1-2-4-6(5)25-12(19,20)21/h1-4H,(H,23,24)
InChIKeyMFNAFIZEBHUOHS-UHFFFAOYSA-N
XLogP3.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.15
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethoxy)benzoate
CID 6933714
5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
CID 146004397
N,N-dimethyl-2-(trifluoromethoxy)benzamide
CID 133060382
2-amino-2-phenyl-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 116551144
N-benzyl-2-(trifluoromethoxy)benzamide
CID 174848356
[amino-[2-(trifluoromethoxy)phenyl]methylidene]azanium
CID 86295020
2,6-difluoro-N'-[2-(trifluoromethoxy)benzoyl]benzohydrazide
CID 2744785
2-(dimethylamino)-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 79018019
tert-butyl-[2-(trifluoromethoxy)phenyl]carbamic acid
CID 154035668
pyridin-4-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 62789914
[[2-(trifluoromethoxy)benzoyl]amino] 2,2,2-trifluoroacetate
CID 141176315
2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one
CID 116709655

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid (CID 146004605) is 2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The InChIKey is MFNAFIZEBHUOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F9O4/c13-9(14,11(17,18)10(15,16)8(23)24)7(22)5-3-1-2-4-6(5)25-12(19,20)21/h1-4H,(H,23,24).
What are the key properties of 2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid?
2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid has a molecular weight of 384.15 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 146004605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).