7,7,7-trifluoroheptanoic acid

C7H11F3O2 — CID 23191561

IUPAC7,7,7-trifluoroheptanoic acid
SMILESO=C(O)CCCCCC(F)(F)F
InChIInChI=1S/C7H11F3O2/c8-7(9,10)5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)
InChIKeyYXVKAINKWUPSDL-UHFFFAOYSA-N
MW184.16 g/mol
LogP2.58
Rot. Bonds5

About 7,7,7-trifluoroheptanoic acid

7,7,7-trifluoroheptanoic acid (PubChem CID 23191561) has the molecular formula C7H11F3O2 and a molecular weight of 184.16 g/mol. Its IUPAC name is 7,7,7-trifluoroheptanoic acid.

Molecular Properties

Compound Name7,7,7-trifluoroheptanoic acid
PubChem CID23191561
Molecular FormulaC7H11F3O2
Molecular Weight184.16 g/mol
Exact Mass184.07
IUPAC Name7,7,7-trifluoroheptanoic acid
SMILESO=C(O)CCCCCC(F)(F)F
InChIInChI=1S/C7H11F3O2/c8-7(9,10)5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)
InChIKeyYXVKAINKWUPSDL-UHFFFAOYSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 52.58
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

Heptanoic Acid
CID 8094
Pimelic Acid
CID 385
Perfluoroheptanoic acid
CID 67818
3:3 Fluorotelomer carboxylic acid
CID 2774909
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanoic acid
CID 11783764
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoic acid
CID 6434
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic acid
CID 15243
4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluorodecanoic acid
CID 2783376
8:2 Fluorotelomer carboxylic acid
CID 10994425
2H,2H,3H,3H-Perfluorooctanoic acid
CID 14632790
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecanoic acid
CID 67550
2H,2H,3H,3H-Perfluorononanoic acid
CID 2776244

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoroheptanoic acid?
The IUPAC name of 7,7,7-trifluoroheptanoic acid (CID 23191561) is 7,7,7-trifluoroheptanoic acid.
What is the SMILES notation for 7,7,7-trifluoroheptanoic acid?
The canonical SMILES for 7,7,7-trifluoroheptanoic acid is O=C(O)CCCCCC(F)(F)F.
What is the InChIKey of 7,7,7-trifluoroheptanoic acid?
The InChIKey is YXVKAINKWUPSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2/c8-7(9,10)5-3-1-2-4-6(11)12/h1-5H2,(H,11,12).
What are the key properties of 7,7,7-trifluoroheptanoic acid?
7,7,7-trifluoroheptanoic acid has a molecular weight of 184.16 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoroheptanoic acid is sourced from PubChem (CID 23191561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).