2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal

C13H14F12O — CID 11015174

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=O
InChIInChI=1S/C13H14F12O/c1-2-3-4-5-6-8(14,15)10(18,19)12(22,23)13(24,25)11(20,21)9(16,17)7-26/h7H,2-6H2,1H3
InChIKeyJUNVFXWLAKFKCP-UHFFFAOYSA-N
MW414.23 g/mol
LogP5.97
Rot. Bonds11

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal (PubChem CID 11015174) has the molecular formula C13H14F12O and a molecular weight of 414.23 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal
PubChem CID11015174
Molecular FormulaC13H14F12O
Molecular Weight414.23 g/mol
Exact Mass414.09
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=O
InChIInChI=1S/C13H14F12O/c1-2-3-4-5-6-8(14,15)10(18,19)12(22,23)13(24,25)11(20,21)9(16,17)7-26/h7H,2-6H2,1H3
InChIKeyJUNVFXWLAKFKCP-UHFFFAOYSA-N
XLogP5.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.23
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205
(E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene
CID 89419217
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorononadec-3-ene
CID 123318581
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291
3,3,4,4,5,5,6,6-octafluorotridecane
CID 121404861
5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoroheptadecan-1-ol
CID 121403452
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-1-ene
CID 89419210
1,1,1,2,2,3,3-heptafluoroicosane
CID 98452405

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal (CID 11015174) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal is CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=O.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal?
The InChIKey is JUNVFXWLAKFKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F12O/c1-2-3-4-5-6-8(14,15)10(18,19)12(22,23)13(24,25)11(20,21)9(16,17)7-26/h7H,2-6H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal has a molecular weight of 414.23 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal is sourced from PubChem (CID 11015174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).