1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane

C20H25F3 — CID 154981495

IUPAC1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane
SMILESCCCC12CCC(C1)C1CC(Cc3cc(F)c(F)c(F)c3)CC12
InChIInChI=1S/C20H25F3/c1-2-4-20-5-3-14(11-20)15-7-12(8-16(15)20)6-13-9-17(21)19(23)18(22)10-13/h9-10,12,14-16H,2-8,11H2,1H3
InChIKeyLRBJSEXUHHVULN-UHFFFAOYSA-N
MW322.41 g/mol
LogP5.89
Rot. Bonds4

About 1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane

1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane (PubChem CID 154981495) has the molecular formula C20H25F3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane
PubChem CID154981495
Molecular FormulaC20H25F3
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane
SMILESCCCC12CCC(C1)C1CC(Cc3cc(F)c(F)c(F)c3)CC12
InChIInChI=1S/C20H25F3/c1-2-4-20-5-3-14(11-20)15-7-12(8-16(15)20)6-13-9-17(21)19(23)18(22)10-13/h9-10,12,14-16H,2-8,11H2,1H3
InChIKeyLRBJSEXUHHVULN-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.41
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane?
The IUPAC name of 1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane (CID 154981495) is 1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane?
The canonical SMILES for 1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane is CCCC12CCC(C1)C1CC(Cc3cc(F)c(F)c(F)c3)CC12.
What is the InChIKey of 1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane?
The InChIKey is LRBJSEXUHHVULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3/c1-2-4-20-5-3-14(11-20)15-7-12(8-16(15)20)6-13-9-17(21)19(23)18(22)10-13/h9-10,12,14-16H,2-8,11H2,1H3.
What are the key properties of 1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane?
1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane has a molecular weight of 322.41 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[(3,4,5-trifluorophenyl)methyl]tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 154981495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).