octan-2-one;2,2,2-trifluoroacetic acid

C10H17F3O3 — CID 175096527

IUPACoctan-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCCCC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16O.C2HF3O2/c1-3-4-5-6-7-8(2)9;3-2(4,5)1(6)7/h3-7H2,1-2H3;(H,6,7)
InChIKeyLXSXNRXORUOGNY-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.18
Rot. Bonds5

About octan-2-one;2,2,2-trifluoroacetic acid

octan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 175096527) has the molecular formula C10H17F3O3 and a molecular weight of 242.24 g/mol. Its IUPAC name is octan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameoctan-2-one;2,2,2-trifluoroacetic acid
PubChem CID175096527
Molecular FormulaC10H17F3O3
Molecular Weight242.24 g/mol
Exact Mass242.11
IUPAC Nameoctan-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCCCC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16O.C2HF3O2/c1-3-4-5-6-7-8(2)9;3-2(4,5)1(6)7/h3-7H2,1-2H3;(H,6,7)
InChIKeyLXSXNRXORUOGNY-UHFFFAOYSA-N
XLogP3.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tetradecanoic acid;2,2,2-trifluoroacetic acid
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nonan-2-one
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CID 522660
nonatriacontan-2-one
CID 141365496
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CID 159061487
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CID 174810035

Frequently Asked Questions

What is the IUPAC name of octan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of octan-2-one;2,2,2-trifluoroacetic acid (CID 175096527) is octan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for octan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for octan-2-one;2,2,2-trifluoroacetic acid is CCCCCCC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of octan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is LXSXNRXORUOGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.C2HF3O2/c1-3-4-5-6-7-8(2)9;3-2(4,5)1(6)7/h3-7H2,1-2H3;(H,6,7).
What are the key properties of octan-2-one;2,2,2-trifluoroacetic acid?
octan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 242.24 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175096527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).