2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene

C19H23F — CID 123911785

IUPAC2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene
SMILESCC1=C(C(C)(C)C)C=CC(c2cccc(F)c2)=CCC1
InChIInChI=1S/C19H23F/c1-14-7-5-8-15(11-12-18(14)19(2,3)4)16-9-6-10-17(20)13-16/h6,8-13H,5,7H2,1-4H3
InChIKeyWEYAPRUDTUPCAM-UHFFFAOYSA-N
MW270.39 g/mol
LogP5.92
Rot. Bonds1

About 2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene

2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene (PubChem CID 123911785) has the molecular formula C19H23F and a molecular weight of 270.39 g/mol. Its IUPAC name is 2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene.

Molecular Properties

Compound Name2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene
PubChem CID123911785
Molecular FormulaC19H23F
Molecular Weight270.39 g/mol
Exact Mass270.18
IUPAC Name2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene
SMILESCC1=C(C(C)(C)C)C=CC(c2cccc(F)c2)=CCC1
InChIInChI=1S/C19H23F/c1-14-7-5-8-15(11-12-18(14)19(2,3)4)16-9-6-10-17(20)13-16/h6,8-13H,5,7H2,1-4H3
InChIKeyWEYAPRUDTUPCAM-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.39
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene?
The IUPAC name of 2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene (CID 123911785) is 2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene.
What is the SMILES notation for 2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene?
The canonical SMILES for 2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene is CC1=C(C(C)(C)C)C=CC(c2cccc(F)c2)=CCC1.
What is the InChIKey of 2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene?
The InChIKey is WEYAPRUDTUPCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F/c1-14-7-5-8-15(11-12-18(14)19(2,3)4)16-9-6-10-17(20)13-16/h6,8-13H,5,7H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene?
2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene has a molecular weight of 270.39 g/mol, XLogP of 5.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene is sourced from PubChem (CID 123911785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).