hexyl 2,3,3-trifluoro-2-hydroxypropanoate

C9H15F3O3 — CID 54537102

IUPAChexyl 2,3,3-trifluoro-2-hydroxypropanoate
SMILESCCCCCCOC(=O)C(O)(F)C(F)F
InChIInChI=1S/C9H15F3O3/c1-2-3-4-5-6-15-8(13)9(12,14)7(10)11/h7,14H,2-6H2,1H3
InChIKeyZAOAAPYKDKXKBT-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.03
Rot. Bonds7

About hexyl 2,3,3-trifluoro-2-hydroxypropanoate

hexyl 2,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 54537102) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is hexyl 2,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namehexyl 2,3,3-trifluoro-2-hydroxypropanoate
PubChem CID54537102
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Namehexyl 2,3,3-trifluoro-2-hydroxypropanoate
SMILESCCCCCCOC(=O)C(O)(F)C(F)F
InChIInChI=1S/C9H15F3O3/c1-2-3-4-5-6-15-8(13)9(12,14)7(10)11/h7,14H,2-6H2,1H3
InChIKeyZAOAAPYKDKXKBT-UHFFFAOYSA-N
XLogP2.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dihexyl 2,2-difluoropropanedioate
CID 154336764
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
sodium;dodecyl 2,2,2-trifluoroacetate;hydride
CID 175457015
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
hexyl 2,2-difluoro-2-methylsulfanylacetate
CID 12070549
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094

Frequently Asked Questions

What is the IUPAC name of hexyl 2,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of hexyl 2,3,3-trifluoro-2-hydroxypropanoate (CID 54537102) is hexyl 2,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for hexyl 2,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for hexyl 2,3,3-trifluoro-2-hydroxypropanoate is CCCCCCOC(=O)C(O)(F)C(F)F.
What is the InChIKey of hexyl 2,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is ZAOAAPYKDKXKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-2-3-4-5-6-15-8(13)9(12,14)7(10)11/h7,14H,2-6H2,1H3.
What are the key properties of hexyl 2,3,3-trifluoro-2-hydroxypropanoate?
hexyl 2,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 228.21 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 54537102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).