3aChloroaperfluorononanoic acid

C9HClF16O2 — CID 165364716

IUPAC3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid
SMILESC(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)Cl)(F)F)O
InChIInChI=1S/C9HClF16O2/c10-3(13,2(11,12)1(27)28)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)
InChIKeyKKZNDGUHFOJRTL-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.90
Rot. Bonds7

About 3aChloroaperfluorononanoic acid

3aChloroaperfluorononanoic acid (PubChem CID 165364716) has the molecular formula C9HClF16O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid.

Molecular Properties

Compound Name3aChloroaperfluorononanoic acid
PubChem CID165364716
Molecular FormulaC9HClF16O2
Molecular Weight480.53 g/mol
Exact Mass479.94
IUPAC Name3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid
SMILESC(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)Cl)(F)F)O
InChIInChI=1S/C9HClF16O2/c10-3(13,2(11,12)1(27)28)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)
InChIKeyKKZNDGUHFOJRTL-UHFFFAOYSA-N
XLogP5.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms28
Complexity624

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500480.53
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3aChloroaperfluorononanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3aChloroaperfluorononanoic acid?
The IUPAC name of 3aChloroaperfluorononanoic acid (CID 165364716) is 3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid.
What is the SMILES notation for 3aChloroaperfluorononanoic acid?
The canonical SMILES for 3aChloroaperfluorononanoic acid is C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)Cl)(F)F)O.
What is the InChIKey of 3aChloroaperfluorononanoic acid?
The InChIKey is KKZNDGUHFOJRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HClF16O2/c10-3(13,2(11,12)1(27)28)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28).
What are the key properties of 3aChloroaperfluorononanoic acid?
3aChloroaperfluorononanoic acid has a molecular weight of 480.53 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3aChloroaperfluorononanoic acid is sourced from PubChem (CID 165364716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).