8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene

C26H20BrF3 — CID 174624900

IUPAC8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene
SMILESFC(F)(F)c1ccccc1CC1C=CC2=C(CCc3c2ccc2cc(Br)ccc32)C1
InChIInChI=1S/C26H20BrF3/c27-20-8-12-22-18(15-20)7-11-23-21-9-5-16(13-17(21)6-10-24(22)23)14-19-3-1-2-4-25(19)26(28,29)30/h1-5,7-9,11-12,15-16H,6,10,13-14H2
InChIKeyBJKNNXQUYWXVFZ-UHFFFAOYSA-N
MW469.34 g/mol
LogP8.14
Rot. Bonds2

About 8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene

8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene (PubChem CID 174624900) has the molecular formula C26H20BrF3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene.

Molecular Properties

Compound Name8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene
PubChem CID174624900
Molecular FormulaC26H20BrF3
Molecular Weight469.34 g/mol
Exact Mass468.07
IUPAC Name8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene
SMILESFC(F)(F)c1ccccc1CC1C=CC2=C(CCc3c2ccc2cc(Br)ccc32)C1
InChIInChI=1S/C26H20BrF3/c27-20-8-12-22-18(15-20)7-11-23-21-9-5-16(13-17(21)6-10-24(22)23)14-19-3-1-2-4-25(19)26(28,29)30/h1-5,7-9,11-12,15-16H,6,10,13-14H2
InChIKeyBJKNNXQUYWXVFZ-UHFFFAOYSA-N
XLogP8.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.34
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene?
The IUPAC name of 8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene (CID 174624900) is 8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene.
What is the SMILES notation for 8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene?
The canonical SMILES for 8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene is FC(F)(F)c1ccccc1CC1C=CC2=C(CCc3c2ccc2cc(Br)ccc32)C1.
What is the InChIKey of 8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene?
The InChIKey is BJKNNXQUYWXVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrF3/c27-20-8-12-22-18(15-20)7-11-23-21-9-5-16(13-17(21)6-10-24(22)23)14-19-3-1-2-4-25(19)26(28,29)30/h1-5,7-9,11-12,15-16H,6,10,13-14H2.
What are the key properties of 8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene?
8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene has a molecular weight of 469.34 g/mol, XLogP of 8.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2,11,12-tetrahydrochrysene is sourced from PubChem (CID 174624900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).