4,5,5-trifluorohexanoic acid

C6H9F3O2 — CID 174703324

IUPAC4,5,5-trifluorohexanoic acid
SMILESCC(F)(F)C(F)CCC(=O)O
InChIInChI=1S/C6H9F3O2/c1-6(8,9)4(7)2-3-5(10)11/h4H,2-3H2,1H3,(H,10,11)
InChIKeyJERSBEFRCYLCIG-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.84
Rot. Bonds4

About 4,5,5-trifluorohexanoic acid

4,5,5-trifluorohexanoic acid (PubChem CID 174703324) has the molecular formula C6H9F3O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is 4,5,5-trifluorohexanoic acid.

Molecular Properties

Compound Name4,5,5-trifluorohexanoic acid
PubChem CID174703324
Molecular FormulaC6H9F3O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Name4,5,5-trifluorohexanoic acid
SMILESCC(F)(F)C(F)CCC(=O)O
InChIInChI=1S/C6H9F3O2/c1-6(8,9)4(7)2-3-5(10)11/h4H,2-3H2,1H3,(H,10,11)
InChIKeyJERSBEFRCYLCIG-UHFFFAOYSA-N
XLogP1.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-fluoro-5-methylhexanoic acid
CID 83855194
3,4,4,4-tetrafluorobutanoic acid
CID 83856312
4-amino-4-fluorobutanoic acid
CID 20508342
butanedioic acid;fluoroform
CID 159416748
4-(trifluoromethyl)decanoic acid
CID 88597361
4,7,10-trihydroxytridecanedioic acid
CID 174508120
4-acetyl-5,5-dimethylhexanoic acid
CID 163730039
4-amino-5-fluorohexanoic acid
CID 78098113
4,6-dihydroxyoctanoic acid
CID 137380619
(4S)-4-hydroxyhexanoic acid
CID 14057564
azane;2,2,3-trimethylhexanedioic acid
CID 175059163
(4R)-4-amino-5,5-difluoropentanoic acid
CID 51901753

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trifluorohexanoic acid?
The IUPAC name of 4,5,5-trifluorohexanoic acid (CID 174703324) is 4,5,5-trifluorohexanoic acid.
What is the SMILES notation for 4,5,5-trifluorohexanoic acid?
The canonical SMILES for 4,5,5-trifluorohexanoic acid is CC(F)(F)C(F)CCC(=O)O.
What is the InChIKey of 4,5,5-trifluorohexanoic acid?
The InChIKey is JERSBEFRCYLCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2/c1-6(8,9)4(7)2-3-5(10)11/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of 4,5,5-trifluorohexanoic acid?
4,5,5-trifluorohexanoic acid has a molecular weight of 170.13 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trifluorohexanoic acid is sourced from PubChem (CID 174703324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).