2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid

C9H15F3O2 — CID 143517262

IUPAC2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid
SMILESCCCCC(C)(CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3O2/c1-3-4-5-8(2,7(13)14)6-9(10,11)12/h3-6H2,1-2H3,(H,13,14)
InChIKeyLLEOVKICWKJCCE-UHFFFAOYSA-N
MW212.21 g/mol
LogP3.22
Rot. Bonds5

About 2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid

2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid (PubChem CID 143517262) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid
PubChem CID143517262
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid
SMILESCCCCC(C)(CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3O2/c1-3-4-5-8(2,7(13)14)6-9(10,11)12/h3-6H2,1-2H3,(H,13,14)
InChIKeyLLEOVKICWKJCCE-UHFFFAOYSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-butyl-2-methylhexanoic acid
CID 15930803
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CID 86051716
2-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
azanium;2-butyl-2-methylhexadecanoic acid;chloride
CID 161127184
2-(8-fluorooctyl)-2-methylpentadecanoic acid
CID 175368880
5,7-dihydroxy-5,7-bis(2,2,2-trifluoroethyl)undecan-6-one
CID 139651146
2-methyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 55106871
2,2,4-trimethyl-4-propylpentanedioic acid
CID 19091003
pentane;2,2,2-trifluoroacetic acid
CID 161039566
2,2-difluoroheptanoic acid
CID 14928309

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid?
The IUPAC name of 2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid (CID 143517262) is 2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid.
What is the SMILES notation for 2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid?
The canonical SMILES for 2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid is CCCCC(C)(CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid?
The InChIKey is LLEOVKICWKJCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-3-4-5-8(2,7(13)14)6-9(10,11)12/h3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid?
2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid has a molecular weight of 212.21 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid is sourced from PubChem (CID 143517262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).