3,5,5-trichloro-6,6,6-trifluorohexanoic acid

C6H6Cl3F3O2 — CID 20523995

IUPAC3,5,5-trichloro-6,6,6-trifluorohexanoic acid
SMILESO=C(O)CC(Cl)CC(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C6H6Cl3F3O2/c7-3(1-4(13)14)2-5(8,9)6(10,11)12/h3H,1-2H2,(H,13,14)
InChIKeyHHUMKQCMCPAALY-UHFFFAOYSA-N
MW273.47 g/mol
LogP3.19
Rot. Bonds4

About 3,5,5-trichloro-6,6,6-trifluorohexanoic acid

3,5,5-trichloro-6,6,6-trifluorohexanoic acid (PubChem CID 20523995) has the molecular formula C6H6Cl3F3O2 and a molecular weight of 273.47 g/mol. Its IUPAC name is 3,5,5-trichloro-6,6,6-trifluorohexanoic acid.

Molecular Properties

Compound Name3,5,5-trichloro-6,6,6-trifluorohexanoic acid
PubChem CID20523995
Molecular FormulaC6H6Cl3F3O2
Molecular Weight273.47 g/mol
Exact Mass271.94
IUPAC Name3,5,5-trichloro-6,6,6-trifluorohexanoic acid
SMILESO=C(O)CC(Cl)CC(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C6H6Cl3F3O2/c7-3(1-4(13)14)2-5(8,9)6(10,11)12/h3H,1-2H2,(H,13,14)
InChIKeyHHUMKQCMCPAALY-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-4,4-difluorobutanoic acid
CID 131101651
4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 2782190
2,2,4-trichloro-1,1,1,5,5,5-hexafluoropentane
CID 168864628
4,4,5,5,5-pentafluoro-3-hydroxypentanoic acid
CID 118209497
(3S)-3-amino-4,4,5,5,5-pentafluoropentanoic acid
CID 135081165
3,4,4,4-tetrafluorobutanoic acid
CID 83856312
3,4,5-trichloropentanoic acid
CID 56627751
3,5,5-trichloro-1,1,1,2,2,6,6,6-octafluorohexane
CID 177190739
(2R)-2-(2,2,3,3,4,4,4-heptafluorobutyl)butanedioic acid
CID 2305654
3-chloro-4,4-dimethylpentanoic acid
CID 87203754
ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate
CID 151795135
3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid
CID 163324510

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trichloro-6,6,6-trifluorohexanoic acid?
The IUPAC name of 3,5,5-trichloro-6,6,6-trifluorohexanoic acid (CID 20523995) is 3,5,5-trichloro-6,6,6-trifluorohexanoic acid.
What is the SMILES notation for 3,5,5-trichloro-6,6,6-trifluorohexanoic acid?
The canonical SMILES for 3,5,5-trichloro-6,6,6-trifluorohexanoic acid is O=C(O)CC(Cl)CC(Cl)(Cl)C(F)(F)F.
What is the InChIKey of 3,5,5-trichloro-6,6,6-trifluorohexanoic acid?
The InChIKey is HHUMKQCMCPAALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl3F3O2/c7-3(1-4(13)14)2-5(8,9)6(10,11)12/h3H,1-2H2,(H,13,14).
What are the key properties of 3,5,5-trichloro-6,6,6-trifluorohexanoic acid?
3,5,5-trichloro-6,6,6-trifluorohexanoic acid has a molecular weight of 273.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trichloro-6,6,6-trifluorohexanoic acid is sourced from PubChem (CID 20523995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).