1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene

C20H11BrF4OS — CID 152521089

IUPAC1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene
SMILESO=S(c1ccc2c(c1-c1ccc(F)c(Br)c1)Cc1ccccc1-2)C(F)(F)F
InChIInChI=1S/C20H11BrF4OS/c21-16-10-12(5-7-17(16)22)19-15-9-11-3-1-2-4-13(11)14(15)6-8-18(19)27(26)20(23,24)25/h1-8,10H,9H2
InChIKeyYHNOCFNAQIGKCC-UHFFFAOYSA-N
MW455.27 g/mol
LogP6.45
Rot. Bonds2

About 1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene

1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene (PubChem CID 152521089) has the molecular formula C20H11BrF4OS and a molecular weight of 455.27 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene
PubChem CID152521089
Molecular FormulaC20H11BrF4OS
Molecular Weight455.27 g/mol
Exact Mass453.97
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene
SMILESO=S(c1ccc2c(c1-c1ccc(F)c(Br)c1)Cc1ccccc1-2)C(F)(F)F
InChIInChI=1S/C20H11BrF4OS/c21-16-10-12(5-7-17(16)22)19-15-9-11-3-1-2-4-13(11)14(15)6-8-18(19)27(26)20(23,24)25/h1-8,10H,9H2
InChIKeyYHNOCFNAQIGKCC-UHFFFAOYSA-N
XLogP6.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.27
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene (CID 152521089) is 1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene is O=S(c1ccc2c(c1-c1ccc(F)c(Br)c1)Cc1ccccc1-2)C(F)(F)F.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene?
The InChIKey is YHNOCFNAQIGKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrF4OS/c21-16-10-12(5-7-17(16)22)19-15-9-11-3-1-2-4-13(11)14(15)6-8-18(19)27(26)20(23,24)25/h1-8,10H,9H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene?
1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene has a molecular weight of 455.27 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2-(trifluoromethylsulfinyl)-9H-fluorene is sourced from PubChem (CID 152521089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).