1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one

C18H14BrF3O3 — CID 159298887

IUPAC1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one
SMILESCCC(=O)COc1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C18H14BrF3O3/c1-2-10(23)9-25-11-7-14-16(15(19)8-11)12-5-3-4-6-13(12)17(14,24)18(20,21)22/h3-8,24H,2,9H2,1H3
InChIKeyLBBPVEYTGXBGEE-UHFFFAOYSA-N
MW415.21 g/mol
LogP4.59
Rot. Bonds4

About 1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one

1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one (PubChem CID 159298887) has the molecular formula C18H14BrF3O3 and a molecular weight of 415.21 g/mol. Its IUPAC name is 1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one.

Molecular Properties

Compound Name1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one
PubChem CID159298887
Molecular FormulaC18H14BrF3O3
Molecular Weight415.21 g/mol
Exact Mass414.01
IUPAC Name1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one
SMILESCCC(=O)COc1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C18H14BrF3O3/c1-2-10(23)9-25-11-7-14-16(15(19)8-11)12-5-3-4-6-13(12)17(14,24)18(20,21)22/h3-8,24H,2,9H2,1H3
InChIKeyLBBPVEYTGXBGEE-UHFFFAOYSA-N
XLogP4.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.21
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one?
The IUPAC name of 1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one (CID 159298887) is 1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one.
What is the SMILES notation for 1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one?
The canonical SMILES for 1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one is CCC(=O)COc1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of 1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one?
The InChIKey is LBBPVEYTGXBGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3O3/c1-2-10(23)9-25-11-7-14-16(15(19)8-11)12-5-3-4-6-13(12)17(14,24)18(20,21)22/h3-8,24H,2,9H2,1H3.
What are the key properties of 1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one?
1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one has a molecular weight of 415.21 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one is sourced from PubChem (CID 159298887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).