(2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid

C8H13F3O3 — CID 124634079

IUPAC(2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)[C@@H](O)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-4(2)3-5(7(13)14)6(12)8(9,10)11/h4-6,12H,3H2,1-2H3,(H,13,14)/t5?,6-/m1/s1
InChIKeyHLFFBRWLHAWACM-PRJDIBJQSA-N
MW214.18 g/mol
LogP1.66
Rot. Bonds4

About (2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid

(2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid (PubChem CID 124634079) has the molecular formula C8H13F3O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid
PubChem CID124634079
Molecular FormulaC8H13F3O3
Molecular Weight214.18 g/mol
Exact Mass214.08
IUPAC Name(2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)[C@@H](O)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-4(2)3-5(7(13)14)6(12)8(9,10)11/h4-6,12H,3H2,1-2H3,(H,13,14)/t5?,6-/m1/s1
InChIKeyHLFFBRWLHAWACM-PRJDIBJQSA-N
XLogP1.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid
CID 43810878
(2S,3S)-2-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 86654985
(2R)-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid
CID 129371887
2-(methylaminomethyl)-3-(2-methylpropyl)butanedioic acid
CID 22627126
Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)
CID 156593906
ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 7154340
(2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid
CID 144957620
(2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid
CID 56628753
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159
4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid
CID 157318706
5,7-bis(2,2,2-trifluoro-1-hydroxyethyl)undecan-6-one
CID 151772322
3-(1-hydroxyethyl)-5-methylhexan-2-one
CID 130027593

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid (CID 124634079) is (2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid is CC(C)CC(C(=O)O)[C@@H](O)C(F)(F)F.
What is the InChIKey of (2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid?
The InChIKey is HLFFBRWLHAWACM-PRJDIBJQSA-N. The full InChI is InChI=1S/C8H13F3O3/c1-4(2)3-5(7(13)14)6(12)8(9,10)11/h4-6,12H,3H2,1-2H3,(H,13,14)/t5?,6-/m1/s1.
What are the key properties of (2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid?
(2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid has a molecular weight of 214.18 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid is sourced from PubChem (CID 124634079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).