3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne

C12H2F16 — CID 12769961

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne
SMILESC#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#C
InChIInChI=1S/C12H2F16/c1-3-5(13,14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)4-2/h1-2H
InChIKeyPHPQHYCRKAGCGH-UHFFFAOYSA-N
MW450.12 g/mol
LogP5.34
Rot. Bonds7

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne (PubChem CID 12769961) has the molecular formula C12H2F16 and a molecular weight of 450.12 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne
PubChem CID12769961
Molecular FormulaC12H2F16
Molecular Weight450.12 g/mol
Exact Mass449.99
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne
SMILESC#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#C
InChIInChI=1S/C12H2F16/c1-3-5(13,14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)4-2/h1-2H
InChIKeyPHPQHYCRKAGCGH-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.12
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne with MolForge

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Related Compounds

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CID 12769960
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CID 19977454
1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne
CID 172561754
trifluoromethylsulfanylethyne
CID 88601623
dichlorophosphinic acid;1,1,1,2,3,3-hexafluoropent-4-yn-2-ol
CID 175351943
CID 153489914
CID 153489914
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
2,3-difluoropent-4-yne-2,3-diol
CID 91222968
3,4,5,5,5-pentafluoro-3-(1,2,2,2-tetrafluoroethyl)pent-1-yne
CID 12758794
1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne
CID 46898415
2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate
CID 11830027

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne (CID 12769961) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne is C#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#C.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne?
The InChIKey is PHPQHYCRKAGCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F16/c1-3-5(13,14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)4-2/h1-2H.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne has a molecular weight of 450.12 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diyne is sourced from PubChem (CID 12769961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).