3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene

C20H15F4I — CID 89165490

IUPAC3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene
SMILESFc1ccc2ccc3cc(C4CCC(I)CC4)c(F)c(F)c3c2c1F
InChIInChI=1S/C20H15F4I/c21-15-8-5-11-1-2-12-9-14(10-3-6-13(25)7-4-10)18(22)20(24)17(12)16(11)19(15)23/h1-2,5,8-10,13H,3-4,6-7H2
InChIKeyFNBYOVNPRLEYCZ-UHFFFAOYSA-N
MW458.24 g/mol
LogP7.01
Rot. Bonds1

About 3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene

3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene (PubChem CID 89165490) has the molecular formula C20H15F4I and a molecular weight of 458.24 g/mol. Its IUPAC name is 3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene.

Molecular Properties

Compound Name3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene
PubChem CID89165490
Molecular FormulaC20H15F4I
Molecular Weight458.24 g/mol
Exact Mass458.02
IUPAC Name3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene
SMILESFc1ccc2ccc3cc(C4CCC(I)CC4)c(F)c(F)c3c2c1F
InChIInChI=1S/C20H15F4I/c21-15-8-5-11-1-2-12-9-14(10-3-6-13(25)7-4-10)18(22)20(24)17(12)16(11)19(15)23/h1-2,5,8-10,13H,3-4,6-7H2
InChIKeyFNBYOVNPRLEYCZ-UHFFFAOYSA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.24
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene?
The IUPAC name of 3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene (CID 89165490) is 3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene.
What is the SMILES notation for 3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene?
The canonical SMILES for 3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene is Fc1ccc2ccc3cc(C4CCC(I)CC4)c(F)c(F)c3c2c1F.
What is the InChIKey of 3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene?
The InChIKey is FNBYOVNPRLEYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4I/c21-15-8-5-11-1-2-12-9-14(10-3-6-13(25)7-4-10)18(22)20(24)17(12)16(11)19(15)23/h1-2,5,8-10,13H,3-4,6-7H2.
What are the key properties of 3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene?
3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene has a molecular weight of 458.24 g/mol, XLogP of 7.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrafluoro-2-(4-iodocyclohexyl)phenanthrene is sourced from PubChem (CID 89165490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).