4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid

C13H11F13O2 — CID 57180877

IUPAC4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C13H11F13O2/c14-8(15,6-3-1-5(2-4-6)7(27)28)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5-6H,1-4H2,(H,27,28)
InChIKeyOYZREMJZZYHBTI-UHFFFAOYSA-N
MW446.20 g/mol
LogP5.62
Rot. Bonds6

About 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid

4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid (PubChem CID 57180877) has the molecular formula C13H11F13O2 and a molecular weight of 446.20 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid
PubChem CID57180877
Molecular FormulaC13H11F13O2
Molecular Weight446.20 g/mol
Exact Mass446.06
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C13H11F13O2/c14-8(15,6-3-1-5(2-4-6)7(27)28)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5-6H,1-4H2,(H,27,28)
InChIKeyOYZREMJZZYHBTI-UHFFFAOYSA-N
XLogP5.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.20
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid (CID 57180877) is 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is OYZREMJZZYHBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F13O2/c14-8(15,6-3-1-5(2-4-6)7(27)28)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5-6H,1-4H2,(H,27,28).
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid?
4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 446.20 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57180877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).