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

C12HClF22O2 — CID 165364662

IUPAC3-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
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)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12HClF22O2/c13-3(16,2(14,15)1(36)37)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)
InChIKeyUXWFQZIGTYCBAT-UHFFFAOYSA-N
MW630.55 g/mol
LogP7.26
Rot. Bonds10

About 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

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 (PubChem CID 165364662) has the molecular formula C12HClF22O2 and a molecular weight of 630.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID165364662
Molecular FormulaC12HClF22O2
Molecular Weight630.55 g/mol
Exact Mass629.93
IUPAC Name3-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
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)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12HClF22O2/c13-3(16,2(14,15)1(36)37)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)
InChIKeyUXWFQZIGTYCBAT-UHFFFAOYSA-N
XLogP7.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.55
LogP ≤ 57.26
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-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid
CID 165364716
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
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
alumane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 175046918
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-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-docosafluorododecanoic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-docosafluorododecanoic acid?
The InChIKey is UXWFQZIGTYCBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HClF22O2/c13-3(16,2(14,15)1(36)37)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 630.55 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-docosafluorododecanoic acid is sourced from PubChem (CID 165364662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).