5,5,5-trifluoro-4,4-dimethylpentanoic acid

C7H11F3O2 — CID 129074963

IUPAC5,5,5-trifluoro-4,4-dimethylpentanoic acid
SMILESCC(C)(CCC(=O)O)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-6(2,7(8,9)10)4-3-5(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKeyNEMQRHDWYGJZBT-UHFFFAOYSA-N
MW184.16 g/mol
LogP2.44
Rot. Bonds3

About 5,5,5-trifluoro-4,4-dimethylpentanoic acid

5,5,5-trifluoro-4,4-dimethylpentanoic acid (PubChem CID 129074963) has the molecular formula C7H11F3O2 and a molecular weight of 184.16 g/mol. Its IUPAC name is 5,5,5-trifluoro-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-4,4-dimethylpentanoic acid
PubChem CID129074963
Molecular FormulaC7H11F3O2
Molecular Weight184.16 g/mol
Exact Mass184.07
IUPAC Name5,5,5-trifluoro-4,4-dimethylpentanoic acid
SMILESCC(C)(CCC(=O)O)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-6(2,7(8,9)10)4-3-5(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKeyNEMQRHDWYGJZBT-UHFFFAOYSA-N
XLogP2.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4,4-dimethylhexanoic acid
CID 12563914
5,5-difluorohexanoic acid
CID 53418167
4-amino-4-methylpentanoic acid
CID 158438218
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
4,4-dimethyl-6-oxoheptanoic acid
CID 15559932
8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid
CID 116536112
4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 62043301
4,4,6,6,8,8-hexamethylnonanoic acid
CID 134471659
6-amino-4,4,6-trimethylheptanoic acid
CID 137482851
4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid
CID 10109732
5,5,6,6,6-pentafluorohexanoic acid
CID 12017059

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4,4-dimethylpentanoic acid?
The IUPAC name of 5,5,5-trifluoro-4,4-dimethylpentanoic acid (CID 129074963) is 5,5,5-trifluoro-4,4-dimethylpentanoic acid.
What is the SMILES notation for 5,5,5-trifluoro-4,4-dimethylpentanoic acid?
The canonical SMILES for 5,5,5-trifluoro-4,4-dimethylpentanoic acid is CC(C)(CCC(=O)O)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4,4-dimethylpentanoic acid?
The InChIKey is NEMQRHDWYGJZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2/c1-6(2,7(8,9)10)4-3-5(11)12/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 5,5,5-trifluoro-4,4-dimethylpentanoic acid?
5,5,5-trifluoro-4,4-dimethylpentanoic acid has a molecular weight of 184.16 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4,4-dimethylpentanoic acid is sourced from PubChem (CID 129074963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).