2-tert-butyl-6,6,6-trifluorohexanoic acid

C10H17F3O2 — CID 83137658

IUPAC2-tert-butyl-6,6,6-trifluorohexanoic acid
SMILESCC(C)(C)C(CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3O2/c1-9(2,3)7(8(14)15)5-4-6-10(11,12)13/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyKNFPXUOTFDLABN-UHFFFAOYSA-N
MW226.24 g/mol
LogP3.47
Rot. Bonds4

About 2-tert-butyl-6,6,6-trifluorohexanoic acid

2-tert-butyl-6,6,6-trifluorohexanoic acid (PubChem CID 83137658) has the molecular formula C10H17F3O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-tert-butyl-6,6,6-trifluorohexanoic acid.

Molecular Properties

Compound Name2-tert-butyl-6,6,6-trifluorohexanoic acid
PubChem CID83137658
Molecular FormulaC10H17F3O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Name2-tert-butyl-6,6,6-trifluorohexanoic acid
SMILESCC(C)(C)C(CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3O2/c1-9(2,3)7(8(14)15)5-4-6-10(11,12)13/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyKNFPXUOTFDLABN-UHFFFAOYSA-N
XLogP3.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6,6,6-trifluorohexanoic acid?
The IUPAC name of 2-tert-butyl-6,6,6-trifluorohexanoic acid (CID 83137658) is 2-tert-butyl-6,6,6-trifluorohexanoic acid.
What is the SMILES notation for 2-tert-butyl-6,6,6-trifluorohexanoic acid?
The canonical SMILES for 2-tert-butyl-6,6,6-trifluorohexanoic acid is CC(C)(C)C(CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-tert-butyl-6,6,6-trifluorohexanoic acid?
The InChIKey is KNFPXUOTFDLABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2/c1-9(2,3)7(8(14)15)5-4-6-10(11,12)13/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-tert-butyl-6,6,6-trifluorohexanoic acid?
2-tert-butyl-6,6,6-trifluorohexanoic acid has a molecular weight of 226.24 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6,6,6-trifluorohexanoic acid is sourced from PubChem (CID 83137658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).