5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene

C33H40F2 — CID 57246717

IUPAC5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene
SMILESFC(CC1CCCC(CC(F)c2ccccc2)C1CCCCCc1ccccc1)c1ccccc1
InChIInChI=1S/C33H40F2/c34-32(27-17-8-3-9-18-27)24-29-21-13-22-30(25-33(35)28-19-10-4-11-20-28)31(29)23-12-2-7-16-26-14-5-1-6-15-26/h1,3-6,8-11,14-15,17-20,29-33H,2,7,12-13,16,21-25H2
InChIKeyCAGIRVHXVQHSHW-UHFFFAOYSA-N
MW474.68 g/mol
LogP10.02
Rot. Bonds12

About 5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene

5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene (PubChem CID 57246717) has the molecular formula C33H40F2 and a molecular weight of 474.68 g/mol. Its IUPAC name is 5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene.

Molecular Properties

Compound Name5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene
PubChem CID57246717
Molecular FormulaC33H40F2
Molecular Weight474.68 g/mol
Exact Mass474.31
IUPAC Name5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene
SMILESFC(CC1CCCC(CC(F)c2ccccc2)C1CCCCCc1ccccc1)c1ccccc1
InChIInChI=1S/C33H40F2/c34-32(27-17-8-3-9-18-27)24-29-21-13-22-30(25-33(35)28-19-10-4-11-20-28)31(29)23-12-2-7-16-26-14-5-1-6-15-26/h1,3-6,8-11,14-15,17-20,29-33H,2,7,12-13,16,21-25H2
InChIKeyCAGIRVHXVQHSHW-UHFFFAOYSA-N
XLogP10.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene?
The IUPAC name of 5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene (CID 57246717) is 5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene.
What is the SMILES notation for 5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene?
The canonical SMILES for 5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene is FC(CC1CCCC(CC(F)c2ccccc2)C1CCCCCc1ccccc1)c1ccccc1.
What is the InChIKey of 5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene?
The InChIKey is CAGIRVHXVQHSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2/c34-32(27-17-8-3-9-18-27)24-29-21-13-22-30(25-33(35)28-19-10-4-11-20-28)31(29)23-12-2-7-16-26-14-5-1-6-15-26/h1,3-6,8-11,14-15,17-20,29-33H,2,7,12-13,16,21-25H2.
What are the key properties of 5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene?
5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene has a molecular weight of 474.68 g/mol, XLogP of 10.02, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis(2-fluoro-2-phenylethyl)cyclohexyl]pentylbenzene is sourced from PubChem (CID 57246717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).