2,6,6-trifluoro-5-methylhexanoic acid

C7H11F3O2 — CID 142641839

IUPAC2,6,6-trifluoro-5-methylhexanoic acid
SMILESCC(CCC(F)C(=O)O)C(F)F
InChIInChI=1S/C7H11F3O2/c1-4(6(9)10)2-3-5(8)7(11)12/h4-6H,2-3H2,1H3,(H,11,12)
InChIKeyZSUTZDKJQBROSA-UHFFFAOYSA-N
MW184.16 g/mol
LogP2.09
Rot. Bonds5

About 2,6,6-trifluoro-5-methylhexanoic acid

2,6,6-trifluoro-5-methylhexanoic acid (PubChem CID 142641839) has the molecular formula C7H11F3O2 and a molecular weight of 184.16 g/mol. Its IUPAC name is 2,6,6-trifluoro-5-methylhexanoic acid.

Molecular Properties

Compound Name2,6,6-trifluoro-5-methylhexanoic acid
PubChem CID142641839
Molecular FormulaC7H11F3O2
Molecular Weight184.16 g/mol
Exact Mass184.07
IUPAC Name2,6,6-trifluoro-5-methylhexanoic acid
SMILESCC(CCC(F)C(=O)O)C(F)F
InChIInChI=1S/C7H11F3O2/c1-4(6(9)10)2-3-5(8)7(11)12/h4-6H,2-3H2,1H3,(H,11,12)
InChIKeyZSUTZDKJQBROSA-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,5,5-trifluoro-4-methylpentanoic acid
CID 140926725
2-fluoro-5-hydroxyheptanoic acid
CID 141415145
(2S)-4-amino-2-fluorobutanoic acid
CID 7016346
2-fluoroundecanoic acid
CID 24976101
5-chloro-2-fluoropentanoic acid
CID 55302102
2-(18F)fluoro-3-hydroxypropanoic acid
CID 151917009
(3,3-difluoro-2-methylpropyl)carbamic acid
CID 88688289
alumane;2-fluoropropanoic acid
CID 173229818
2-fluoro-3-sulfanylpropanoic acid
CID 19034215
2,5,5-trifluoro-4-methoxypentanoic acid
CID 140926724
4-(difluoromethylsulfanyl)-2-methylbutanoic acid
CID 20699595
(2S)-2-fluoro-5-(oxo-λ5-phosphanylidyne)pentanoic acid
CID 126600650

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trifluoro-5-methylhexanoic acid?
The IUPAC name of 2,6,6-trifluoro-5-methylhexanoic acid (CID 142641839) is 2,6,6-trifluoro-5-methylhexanoic acid.
What is the SMILES notation for 2,6,6-trifluoro-5-methylhexanoic acid?
The canonical SMILES for 2,6,6-trifluoro-5-methylhexanoic acid is CC(CCC(F)C(=O)O)C(F)F.
What is the InChIKey of 2,6,6-trifluoro-5-methylhexanoic acid?
The InChIKey is ZSUTZDKJQBROSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2/c1-4(6(9)10)2-3-5(8)7(11)12/h4-6H,2-3H2,1H3,(H,11,12).
What are the key properties of 2,6,6-trifluoro-5-methylhexanoic acid?
2,6,6-trifluoro-5-methylhexanoic acid has a molecular weight of 184.16 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trifluoro-5-methylhexanoic acid is sourced from PubChem (CID 142641839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).