(2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid

C8H13F3O3 — CID 139819662

IUPAC(2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid
SMILESCCCCC[C@](O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-2-3-4-5-7(14,6(12)13)8(9,10)11/h14H,2-5H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyNQDOXLUFXWWYQI-ZETCQYMHSA-N
MW214.18 g/mol
LogP1.94
Rot. Bonds5

About (2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid

(2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid (PubChem CID 139819662) has the molecular formula C8H13F3O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid
PubChem CID139819662
Molecular FormulaC8H13F3O3
Molecular Weight214.18 g/mol
Exact Mass214.08
IUPAC Name(2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid
SMILESCCCCC[C@](O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-2-3-4-5-7(14,6(12)13)8(9,10)11/h14H,2-5H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyNQDOXLUFXWWYQI-ZETCQYMHSA-N
XLogP1.94
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003
2,2-difluoroheptanoic acid
CID 14928309
2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 177472365
2-methylnonan-2-ol;2,2,2-trifluoroacetic acid
CID 87138698
2,2-difluoro-3-hydroxy-3-methyloctanoic acid
CID 80558605
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-hydroxy-2-pentylheptanoic acid
CID 18462857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid?
The IUPAC name of (2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid (CID 139819662) is (2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid?
The canonical SMILES for (2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid is CCCCC[C@](O)(C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid?
The InChIKey is NQDOXLUFXWWYQI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13F3O3/c1-2-3-4-5-7(14,6(12)13)8(9,10)11/h14H,2-5H2,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid?
(2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid has a molecular weight of 214.18 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid is sourced from PubChem (CID 139819662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).