3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid

C9HClF16O2 — CID 165364716

IUPAC3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid
SMILESO=C(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
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
LogP5.35
Rot. Bonds7

About 3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid

3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic 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 Name3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic 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
SMILESO=C(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
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
XLogP5.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-docosafluorododecanoic acid
CID 165364662
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid;hydrochloride
CID 162574221
silver;2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
CID 142472251
CID 87197616
CID 87197616
CID 87771874
CID 87771874
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid
CID 87460602
alumane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 175046918
azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic acid
CID 122236803
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 170845067
azane;bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid)
CID 175748191
lithium;hydride;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 173098001

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid?
The IUPAC name of 3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic 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 3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid?
The canonical SMILES for 3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid is O=C(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic 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 3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid?
3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid has a molecular weight of 480.53 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid is sourced from PubChem (CID 165364716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).