4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid

C9H15F3O3 — CID 157318706

IUPAC4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid
SMILESCC(C)CC(C(=O)O)C(C)(O)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-5(2)4-6(7(13)14)8(3,15)9(10,11)12/h5-6,15H,4H2,1-3H3,(H,13,14)
InChIKeyNWECWBBSRXPPML-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.05
Rot. Bonds4

About 4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid

4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid (PubChem CID 157318706) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid
PubChem CID157318706
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Name4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid
SMILESCC(C)CC(C(=O)O)C(C)(O)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-5(2)4-6(7(13)14)8(3,15)9(10,11)12/h5-6,15H,4H2,1-3H3,(H,13,14)
InChIKeyNWECWBBSRXPPML-UHFFFAOYSA-N
XLogP2.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-4-methylpentanoic acid
CID 21472782
(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid
CID 124668956
3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid
CID 80996742
2-(aminomethyl)-3,3-difluorobutanoic acid
CID 105429828
(2R)-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid
CID 129371887
(2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid
CID 124634079
(1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate
CID 159165579
2-tert-butyl-4,4,4-trifluorobutanoic acid
CID 83136000
4,4,4-trifluoro-2-(2-fluoropropan-2-yl)butanoic acid
CID 84776651
2-(2,2-difluoroethyl)-3,3-dimethylbutanoic acid
CID 83137201
4,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 58559804
rhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one
CID 163883852

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid?
The IUPAC name of 4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid (CID 157318706) is 4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid is CC(C)CC(C(=O)O)C(C)(O)C(F)(F)F.
What is the InChIKey of 4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid?
The InChIKey is NWECWBBSRXPPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-5(2)4-6(7(13)14)8(3,15)9(10,11)12/h5-6,15H,4H2,1-3H3,(H,13,14).
What are the key properties of 4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid?
4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid has a molecular weight of 228.21 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid is sourced from PubChem (CID 157318706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).