8,8,8-trifluorooctanoic acid

C8H13F3O2 — CID 54173445

IUPAC8,8,8-trifluorooctanoic acid
SMILESO=C(O)CCCCCCC(F)(F)F
InChIInChI=1S/C8H13F3O2/c9-8(10,11)6-4-2-1-3-5-7(12)13/h1-6H2,(H,12,13)
InChIKeyOWPOBMPXWSFUTN-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.97
Rot. Bonds6

About 8,8,8-trifluorooctanoic acid

8,8,8-trifluorooctanoic acid (PubChem CID 54173445) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 8,8,8-trifluorooctanoic acid.

Molecular Properties

Compound Name8,8,8-trifluorooctanoic acid
PubChem CID54173445
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name8,8,8-trifluorooctanoic acid
SMILESO=C(O)CCCCCCC(F)(F)F
InChIInChI=1S/C8H13F3O2/c9-8(10,11)6-4-2-1-3-5-7(12)13/h1-6H2,(H,12,13)
InChIKeyOWPOBMPXWSFUTN-UHFFFAOYSA-N
XLogP2.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.97
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

Octanoic Acid
CID 379
Decanoic Acid
CID 2969
Lauric Acid
CID 3893
Nonanoic Acid
CID 8158
Azelaic Acid
CID 2266
Myristic Acid
CID 11005
Sebacic Acid
CID 5192
Undecanoic Acid
CID 8180
Suberic acid
CID 10457
Dodecanedioic Acid
CID 12736
Tridecanoic acid
CID 12530
Perfluorooctanoic acid
CID 9554

Frequently Asked Questions

What is the IUPAC name of 8,8,8-trifluorooctanoic acid?
The IUPAC name of 8,8,8-trifluorooctanoic acid (CID 54173445) is 8,8,8-trifluorooctanoic acid.
What is the SMILES notation for 8,8,8-trifluorooctanoic acid?
The canonical SMILES for 8,8,8-trifluorooctanoic acid is O=C(O)CCCCCCC(F)(F)F.
What is the InChIKey of 8,8,8-trifluorooctanoic acid?
The InChIKey is OWPOBMPXWSFUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c9-8(10,11)6-4-2-1-3-5-7(12)13/h1-6H2,(H,12,13).
What are the key properties of 8,8,8-trifluorooctanoic acid?
8,8,8-trifluorooctanoic acid has a molecular weight of 198.18 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluorooctanoic acid is sourced from PubChem (CID 54173445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).