(8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene

C20H11ClF12 — CID 100930798

IUPAC(8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene
SMILESFC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H11ClF12/c21-20(32,33)19(30,31)18(28,29)17(26,27)16(24,25)15(22,23)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H
InChIKeyVRBVDWFYKDEZMT-UHFFFAOYSA-N
MW514.74 g/mol
LogP8.13
Rot. Bonds8

About (8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene

(8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene (PubChem CID 100930798) has the molecular formula C20H11ClF12 and a molecular weight of 514.74 g/mol. Its IUPAC name is (8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene.

Molecular Properties

Compound Name(8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene
PubChem CID100930798
Molecular FormulaC20H11ClF12
Molecular Weight514.74 g/mol
Exact Mass514.04
IUPAC Name(8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene
SMILESFC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H11ClF12/c21-20(32,33)19(30,31)18(28,29)17(26,27)16(24,25)15(22,23)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H
InChIKeyVRBVDWFYKDEZMT-UHFFFAOYSA-N
XLogP8.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 58.13
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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Related Compounds

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CID 174367597
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Frequently Asked Questions

What is the IUPAC name of (8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene?
The IUPAC name of (8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene (CID 100930798) is (8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene.
What is the SMILES notation for (8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene?
The canonical SMILES for (8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene is FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene?
The InChIKey is VRBVDWFYKDEZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF12/c21-20(32,33)19(30,31)18(28,29)17(26,27)16(24,25)15(22,23)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H.
What are the key properties of (8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene?
(8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene has a molecular weight of 514.74 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene is sourced from PubChem (CID 100930798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).