1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride

C12H7Cl2F21 — CID 173434972

IUPAC1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride
SMILESClCCCl.F.F.F.FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F
InChIInChI=1S/C10F18.C2H4Cl2.3FH/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16;3-1-2-4;;;/h;1-2H2;3*1H
InChIKeyQOEXAAWDSOFFBA-UHFFFAOYSA-N
MW621.05 g/mol
LogP7.43
Rot. Bonds1

About 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride

1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride (PubChem CID 173434972) has the molecular formula C12H7Cl2F21 and a molecular weight of 621.05 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride
PubChem CID173434972
Molecular FormulaC12H7Cl2F21
Molecular Weight621.05 g/mol
Exact Mass619.96
IUPAC Name1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride
SMILESClCCCl.F.F.F.FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F
InChIInChI=1S/C10F18.C2H4Cl2.3FH/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16;3-1-2-4;;;/h;1-2H2;3*1H
InChIKeyQOEXAAWDSOFFBA-UHFFFAOYSA-N
XLogP7.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.05
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride?
The IUPAC name of 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride (CID 173434972) is 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride?
The canonical SMILES for 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride is ClCCCl.F.F.F.FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride?
The InChIKey is QOEXAAWDSOFFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10F18.C2H4Cl2.3FH/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16;3-1-2-4;;;/h;1-2H2;3*1H.
What are the key properties of 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride?
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride has a molecular weight of 621.05 g/mol, XLogP of 7.43, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride is sourced from PubChem (CID 173434972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).