8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene

C25H19F3 — CID 174866199

IUPAC8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
SMILESFC(F)(F)c1cccc(-c2ccc3c(ccc4c5c(ccc43)CCCC5)c2)c1
InChIInChI=1S/C25H19F3/c26-25(27,28)20-6-3-5-17(15-20)18-9-11-22-19(14-18)10-13-23-21-7-2-1-4-16(21)8-12-24(22)23/h3,5-6,8-15H,1-2,4,7H2
InChIKeySFFALEAFRGQZFV-UHFFFAOYSA-N
MW376.42 g/mol
LogP7.56
Rot. Bonds1

About 8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene

8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene (PubChem CID 174866199) has the molecular formula C25H19F3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
PubChem CID174866199
Molecular FormulaC25H19F3
Molecular Weight376.42 g/mol
Exact Mass376.14
IUPAC Name8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
SMILESFC(F)(F)c1cccc(-c2ccc3c(ccc4c5c(ccc43)CCCC5)c2)c1
InChIInChI=1S/C25H19F3/c26-25(27,28)20-6-3-5-17(15-20)18-9-11-22-19(14-18)10-13-23-21-7-2-1-4-16(21)8-12-24(22)23/h3,5-6,8-15H,1-2,4,7H2
InChIKeySFFALEAFRGQZFV-UHFFFAOYSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene (CID 174866199) is 8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene is FC(F)(F)c1cccc(-c2ccc3c(ccc4c5c(ccc43)CCCC5)c2)c1.
What is the InChIKey of 8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
The InChIKey is SFFALEAFRGQZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3/c26-25(27,28)20-6-3-5-17(15-20)18-9-11-22-19(14-18)10-13-23-21-7-2-1-4-16(21)8-12-24(22)23/h3,5-6,8-15H,1-2,4,7H2.
What are the key properties of 8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene has a molecular weight of 376.42 g/mol, XLogP of 7.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174866199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).