6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid

C12H11F5O2 — CID 103303093

IUPAC6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid
SMILESO=C(O)CCCCC(F)(F)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H11F5O2/c13-8-6-10(15)9(14)5-7(8)12(16,17)4-2-1-3-11(18)19/h5-6H,1-4H2,(H,18,19)
InChIKeyPJYPOLAVTPMVIE-UHFFFAOYSA-N
MW282.21 g/mol
LogP3.84
Rot. Bonds6

About 6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid

6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid (PubChem CID 103303093) has the molecular formula C12H11F5O2 and a molecular weight of 282.21 g/mol. Its IUPAC name is 6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid.

Molecular Properties

Compound Name6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid
PubChem CID103303093
Molecular FormulaC12H11F5O2
Molecular Weight282.21 g/mol
Exact Mass282.07
IUPAC Name6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid
SMILESO=C(O)CCCCC(F)(F)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H11F5O2/c13-8-6-10(15)9(14)5-7(8)12(16,17)4-2-1-3-11(18)19/h5-6H,1-4H2,(H,18,19)
InChIKeyPJYPOLAVTPMVIE-UHFFFAOYSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid
CID 103303089
5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid
CID 62866050
5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid
CID 81045687
5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid
CID 115484263
5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid
CID 43152755
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
5-(2,4,5-trifluoroanilino)pentanoic acid
CID 62815917
4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid
CID 81045453
6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
CID 66258604
6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid
CID 43447024
tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-))
CID 173437830
5-(3,4-difluoroanilino)pentanoic acid
CID 28972140

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid?
The IUPAC name of 6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid (CID 103303093) is 6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid.
What is the SMILES notation for 6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid?
The canonical SMILES for 6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid is O=C(O)CCCCC(F)(F)c1cc(F)c(F)cc1F.
What is the InChIKey of 6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid?
The InChIKey is PJYPOLAVTPMVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O2/c13-8-6-10(15)9(14)5-7(8)12(16,17)4-2-1-3-11(18)19/h5-6H,1-4H2,(H,18,19).
What are the key properties of 6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid?
6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid has a molecular weight of 282.21 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid is sourced from PubChem (CID 103303093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).