1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene

C21H29F3 — CID 155128314

IUPAC1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene
SMILESCC(C)=CCC/C(C)=C(\C)CCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H29F3/c1-16(2)8-7-10-18(4)17(3)9-5-6-11-19-12-14-20(15-13-19)21(22,23)24/h8,12-15H,5-7,9-11H2,1-4H3/b18-17+
InChIKeyHPAHREZBJCVKCW-ISLYRVAYSA-N
MW338.46 g/mol
LogP7.50
Rot. Bonds8

About 1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene

1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene (PubChem CID 155128314) has the molecular formula C21H29F3 and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene.

Molecular Properties

Compound Name1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene
PubChem CID155128314
Molecular FormulaC21H29F3
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene
SMILESCC(C)=CCC/C(C)=C(\C)CCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H29F3/c1-16(2)8-7-10-18(4)17(3)9-5-6-11-19-12-14-20(15-13-19)21(22,23)24/h8,12-15H,5-7,9-11H2,1-4H3/b18-17+
InChIKeyHPAHREZBJCVKCW-ISLYRVAYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.46
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene?
The IUPAC name of 1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene (CID 155128314) is 1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene.
What is the SMILES notation for 1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene?
The canonical SMILES for 1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene is CC(C)=CCC/C(C)=C(\C)CCCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene?
The InChIKey is HPAHREZBJCVKCW-ISLYRVAYSA-N. The full InChI is InChI=1S/C21H29F3/c1-16(2)8-7-10-18(4)17(3)9-5-6-11-19-12-14-20(15-13-19)21(22,23)24/h8,12-15H,5-7,9-11H2,1-4H3/b18-17+.
What are the key properties of 1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene?
1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene has a molecular weight of 338.46 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-4-[(5E)-5,6,10-trimethylundeca-5,9-dienyl]benzene is sourced from PubChem (CID 155128314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).