4-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane

C25H33F — CID 154981522

IUPAC4-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
SMILESCCCC1CC2C(C1)C1CC2C2C3CC(Cc4ccc(F)cc4)C(C3)C12
InChIInChI=1S/C25H33F/c1-2-3-15-9-20-21(10-15)23-13-22(20)24-17-11-16(19(12-17)25(23)24)8-14-4-6-18(26)7-5-14/h4-7,15-17,19-25H,2-3,8-13H2,1H3
InChIKeySJNIUHDIBUNGBI-UHFFFAOYSA-N
MW352.54 g/mol
LogP6.35
Rot. Bonds4

About 4-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane

4-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane (PubChem CID 154981522) has the molecular formula C25H33F and a molecular weight of 352.54 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
PubChem CID154981522
Molecular FormulaC25H33F
Molecular Weight352.54 g/mol
Exact Mass352.26
IUPAC Name4-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
SMILESCCCC1CC2C(C1)C1CC2C2C3CC(Cc4ccc(F)cc4)C(C3)C12
InChIInChI=1S/C25H33F/c1-2-3-15-9-20-21(10-15)23-13-22(20)24-17-11-16(19(12-17)25(23)24)8-14-4-6-18(26)7-5-14/h4-7,15-17,19-25H,2-3,8-13H2,1H3
InChIKeySJNIUHDIBUNGBI-UHFFFAOYSA-N
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.54
LogP ≤ 56.35
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-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane (CID 154981522) is 4-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane is CCCC1CC2C(C1)C1CC2C2C3CC(Cc4ccc(F)cc4)C(C3)C12.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
The InChIKey is SJNIUHDIBUNGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F/c1-2-3-15-9-20-21(10-15)23-13-22(20)24-17-11-16(19(12-17)25(23)24)8-14-4-6-18(26)7-5-14/h4-7,15-17,19-25H,2-3,8-13H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
4-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane has a molecular weight of 352.54 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-11-propylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane is sourced from PubChem (CID 154981522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).