4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one

C17H22BrFO2 — CID 71187933

IUPAC4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one
SMILESCCCC(CC)C1(O)c2c(Br)ccc(F)c2C(=O)C1(C)C
InChIInChI=1S/C17H22BrFO2/c1-5-7-10(6-2)17(21)14-11(18)8-9-12(19)13(14)15(20)16(17,3)4/h8-10,21H,5-7H2,1-4H3
InChIKeyVCIVMXBAHRFGSQ-UHFFFAOYSA-N
MW357.26 g/mol
LogP4.82
Rot. Bonds4

About 4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one

4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one (PubChem CID 71187933) has the molecular formula C17H22BrFO2 and a molecular weight of 357.26 g/mol. Its IUPAC name is 4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one.

Molecular Properties

Compound Name4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one
PubChem CID71187933
Molecular FormulaC17H22BrFO2
Molecular Weight357.26 g/mol
Exact Mass356.08
IUPAC Name4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one
SMILESCCCC(CC)C1(O)c2c(Br)ccc(F)c2C(=O)C1(C)C
InChIInChI=1S/C17H22BrFO2/c1-5-7-10(6-2)17(21)14-11(18)8-9-12(19)13(14)15(20)16(17,3)4/h8-10,21H,5-7H2,1-4H3
InChIKeyVCIVMXBAHRFGSQ-UHFFFAOYSA-N
XLogP4.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one?
The IUPAC name of 4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one (CID 71187933) is 4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one.
What is the SMILES notation for 4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one?
The canonical SMILES for 4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one is CCCC(CC)C1(O)c2c(Br)ccc(F)c2C(=O)C1(C)C.
What is the InChIKey of 4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one?
The InChIKey is VCIVMXBAHRFGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFO2/c1-5-7-10(6-2)17(21)14-11(18)8-9-12(19)13(14)15(20)16(17,3)4/h8-10,21H,5-7H2,1-4H3.
What are the key properties of 4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one?
4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one has a molecular weight of 357.26 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-fluoro-3-hexan-3-yl-3-hydroxy-2,2-dimethylinden-1-one is sourced from PubChem (CID 71187933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).