5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid

C9H5F13O2 — CID 2774849

IUPAC5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid
SMILESO=C(O)CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F13O2/c10-5(11,6(12,13)9(20,21)22)4(7(14,15)16,8(17,18)19)2-1-3(23)24/h1-2H2,(H,23,24)
InChIKeyQOUXPUNWZRSOCX-UHFFFAOYSA-N
MW392.11 g/mol
LogP4.80
Rot. Bonds5

About 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid

5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid (PubChem CID 2774849) has the molecular formula C9H5F13O2 and a molecular weight of 392.11 g/mol. Its IUPAC name is 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid.

Molecular Properties

Compound Name5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid
PubChem CID2774849
Molecular FormulaC9H5F13O2
Molecular Weight392.11 g/mol
Exact Mass392.01
IUPAC Name5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid
SMILESO=C(O)CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F13O2/c10-5(11,6(12,13)9(20,21)22)4(7(14,15)16,8(17,18)19)2-1-3(23)24/h1-2H2,(H,23,24)
InChIKeyQOUXPUNWZRSOCX-UHFFFAOYSA-N
XLogP4.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.11
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,3,3,4,4,4-Heptafluorobutyl)butanedioic acid
CID 2728923
Perfluoro-3-methylheptanoic acid
CID 24848983
2,2,3,3,4,5,5,6,6,7,7,7-Dodecafluoro-4-(trifluoromethyl)heptanoic acid
CID 24848984
2,2,3,3,4,4,5,6,6,7,7,7-Dodecafluoro-5-(trifluoromethyl)heptanoic acid
CID 101561191
2,2,3,3,5,5,6,6,6-Nonafluoro-4,4-bis(trifluoromethyl)hexanoic acid
CID 132993927
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-methyldecanoic acid
CID 2752559
2-Ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
CID 50741600
2,2,4,4,5,5,6,6,6-Nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid
CID 138396445
Octanoic acid, 3,3-dimethyl-8-fluoro-
CID 9527
1-(Trifluoromethyl)cyclohexane-1-carboxylic acid
CID 15507524
Cyclohexanecarboxylic acid, 1-ethyl-4,4-difluoro-
CID 53445120
4,4-Difluoro-1-methylcyclohexanecarboxylic acid
CID 53445124

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid?
The IUPAC name of 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid (CID 2774849) is 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid.
What is the SMILES notation for 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid?
The canonical SMILES for 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid is O=C(O)CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid?
The InChIKey is QOUXPUNWZRSOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F13O2/c10-5(11,6(12,13)9(20,21)22)4(7(14,15)16,8(17,18)19)2-1-3(23)24/h1-2H2,(H,23,24).
What are the key properties of 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid?
5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid has a molecular weight of 392.11 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid is sourced from PubChem (CID 2774849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).