3,4,5-trifluorododecanoic acid

C12H21F3O2 — CID 174386884

IUPAC3,4,5-trifluorododecanoic acid
SMILESCCCCCCCC(F)C(F)C(F)CC(=O)O
InChIInChI=1S/C12H21F3O2/c1-2-3-4-5-6-7-9(13)12(15)10(14)8-11(16)17/h9-10,12H,2-8H2,1H3,(H,16,17)
InChIKeyQNDGUKACTQZVGV-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.84
Rot. Bonds10

About 3,4,5-trifluorododecanoic acid

3,4,5-trifluorododecanoic acid (PubChem CID 174386884) has the molecular formula C12H21F3O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3,4,5-trifluorododecanoic acid.

Molecular Properties

Compound Name3,4,5-trifluorododecanoic acid
PubChem CID174386884
Molecular FormulaC12H21F3O2
Molecular Weight254.29 g/mol
Exact Mass254.15
IUPAC Name3,4,5-trifluorododecanoic acid
SMILESCCCCCCCC(F)C(F)C(F)CC(=O)O
InChIInChI=1S/C12H21F3O2/c1-2-3-4-5-6-7-9(13)12(15)10(14)8-11(16)17/h9-10,12H,2-8H2,1H3,(H,16,17)
InChIKeyQNDGUKACTQZVGV-UHFFFAOYSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(difluoromethyl)undecanoic acid
CID 11276405
3-tetradecyloctadecanoic acid
CID 18954670
3-heptylpentanedioic acid
CID 14574131
(3S)-3-methylhexadecanoic acid
CID 54227409
3-aminononanoic acid
CID 2832746
3-methylnonadecanoic acid
CID 13392624
3-sulfanylhenicosanoic acid
CID 57128835
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
(2R)-2-dodecylbutanedioic acid
CID 98461760
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
2-hexadecylbutanedioic acid;octadecane
CID 174480572

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluorododecanoic acid?
The IUPAC name of 3,4,5-trifluorododecanoic acid (CID 174386884) is 3,4,5-trifluorododecanoic acid.
What is the SMILES notation for 3,4,5-trifluorododecanoic acid?
The canonical SMILES for 3,4,5-trifluorododecanoic acid is CCCCCCCC(F)C(F)C(F)CC(=O)O.
What is the InChIKey of 3,4,5-trifluorododecanoic acid?
The InChIKey is QNDGUKACTQZVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2/c1-2-3-4-5-6-7-9(13)12(15)10(14)8-11(16)17/h9-10,12H,2-8H2,1H3,(H,16,17).
What are the key properties of 3,4,5-trifluorododecanoic acid?
3,4,5-trifluorododecanoic acid has a molecular weight of 254.29 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluorododecanoic acid is sourced from PubChem (CID 174386884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).