2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene

C14H11ClF16 — CID 154405431

IUPAC2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene
SMILESCC(CCCF)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(C(Cl)=C(F)F)C(F)(F)F
InChIInChI=1S/C14H11ClF16/c1-5(3-2-4-16)10(21,22)13(27,28)12(25,26)8(19)11(23,24)9(20,14(29,30)31)6(15)7(17)18/h5,8H,2-4H2,1H3
InChIKeyVUTIKVYEPYXZET-UHFFFAOYSA-N
MW518.66 g/mol
LogP7.87
Rot. Bonds10

About 2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene

2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene (PubChem CID 154405431) has the molecular formula C14H11ClF16 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene.

Molecular Properties

Compound Name2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene
PubChem CID154405431
Molecular FormulaC14H11ClF16
Molecular Weight518.66 g/mol
Exact Mass518.03
IUPAC Name2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene
SMILESCC(CCCF)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(C(Cl)=C(F)F)C(F)(F)F
InChIInChI=1S/C14H11ClF16/c1-5(3-2-4-16)10(21,22)13(27,28)12(25,26)8(19)11(23,24)9(20,14(29,30)31)6(15)7(17)18/h5,8H,2-4H2,1H3
InChIKeyVUTIKVYEPYXZET-UHFFFAOYSA-N
XLogP7.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1,2,10-trichloro-3,4,4,5,5,6,6,7,8,8,9,10,10-tridecafluoro-3-(trifluoromethyl)dec-1-ene
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CID 166745250
1,1,2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-octacosafluorotetradecan-1-ol
CID 91384893
1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene?
The IUPAC name of 2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene (CID 154405431) is 2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene.
What is the SMILES notation for 2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene?
The canonical SMILES for 2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene is CC(CCCF)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(C(Cl)=C(F)F)C(F)(F)F.
What is the InChIKey of 2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene?
The InChIKey is VUTIKVYEPYXZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF16/c1-5(3-2-4-16)10(21,22)13(27,28)12(25,26)8(19)11(23,24)9(20,14(29,30)31)6(15)7(17)18/h5,8H,2-4H2,1H3.
What are the key properties of 2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene?
2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene has a molecular weight of 518.66 g/mol, XLogP of 7.87, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1,3,4,4,5,6,6,7,7,8,8,12-tridecafluoro-9-methyl-3-(trifluoromethyl)dodec-1-ene is sourced from PubChem (CID 154405431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).