4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane

C22H26F2 — CID 154981573

IUPAC4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
SMILESFc1cc(F)cc(CC2CC3CC2C2C4CC(C5CCCC54)C32)c1
InChIInChI=1S/C22H26F2/c23-14-5-11(6-15(24)9-14)4-12-7-13-8-18(12)22-20-10-19(21(13)22)16-2-1-3-17(16)20/h5-6,9,12-13,16-22H,1-4,7-8,10H2
InChIKeyOIYBJYZZYLBTBQ-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.46
Rot. Bonds2

About 4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane

4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane (PubChem CID 154981573) has the molecular formula C22H26F2 and a molecular weight of 328.45 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
PubChem CID154981573
Molecular FormulaC22H26F2
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
SMILESFc1cc(F)cc(CC2CC3CC2C2C4CC(C5CCCC54)C32)c1
InChIInChI=1S/C22H26F2/c23-14-5-11(6-15(24)9-14)4-12-7-13-8-18(12)22-20-10-19(21(13)22)16-2-1-3-17(16)20/h5-6,9,12-13,16-22H,1-4,7-8,10H2
InChIKeyOIYBJYZZYLBTBQ-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
The IUPAC name of 4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane (CID 154981573) is 4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
The canonical SMILES for 4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane is Fc1cc(F)cc(CC2CC3CC2C2C4CC(C5CCCC54)C32)c1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
The InChIKey is OIYBJYZZYLBTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2/c23-14-5-11(6-15(24)9-14)4-12-7-13-8-18(12)22-20-10-19(21(13)22)16-2-1-3-17(16)20/h5-6,9,12-13,16-22H,1-4,7-8,10H2.
What are the key properties of 4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane has a molecular weight of 328.45 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane is sourced from PubChem (CID 154981573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).