7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid

C16H14BrFO3 — CID 158899424

IUPAC7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid
SMILESCC(=O)C1CCC2=C(Cc3c(C(=O)O)cc(F)c(Br)c32)C1
InChIInChI=1S/C16H14BrFO3/c1-7(19)8-2-3-10-9(4-8)5-11-12(16(20)21)6-13(18)15(17)14(10)11/h6,8H,2-5H2,1H3,(H,20,21)
InChIKeyWMZMYPZOKIELRG-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.99
Rot. Bonds2

About 7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid

7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid (PubChem CID 158899424) has the molecular formula C16H14BrFO3 and a molecular weight of 353.19 g/mol. Its IUPAC name is 7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid.

Molecular Properties

Compound Name7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid
PubChem CID158899424
Molecular FormulaC16H14BrFO3
Molecular Weight353.19 g/mol
Exact Mass352.01
IUPAC Name7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid
SMILESCC(=O)C1CCC2=C(Cc3c(C(=O)O)cc(F)c(Br)c32)C1
InChIInChI=1S/C16H14BrFO3/c1-7(19)8-2-3-10-9(4-8)5-11-12(16(20)21)6-13(18)15(17)14(10)11/h6,8H,2-5H2,1H3,(H,20,21)
InChIKeyWMZMYPZOKIELRG-UHFFFAOYSA-N
XLogP3.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid?
The IUPAC name of 7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid (CID 158899424) is 7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid.
What is the SMILES notation for 7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid?
The canonical SMILES for 7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid is CC(=O)C1CCC2=C(Cc3c(C(=O)O)cc(F)c(Br)c32)C1.
What is the InChIKey of 7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid?
The InChIKey is WMZMYPZOKIELRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO3/c1-7(19)8-2-3-10-9(4-8)5-11-12(16(20)21)6-13(18)15(17)14(10)11/h6,8H,2-5H2,1H3,(H,20,21).
What are the key properties of 7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid?
7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid has a molecular weight of 353.19 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid is sourced from PubChem (CID 158899424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).