6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one

C14H14BrFO2 — CID 86706694

IUPAC6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one
SMILESO=C1c2cc(Br)c(F)cc2CC12CCC(O)CC2
InChIInChI=1S/C14H14BrFO2/c15-11-6-10-8(5-12(11)16)7-14(13(10)18)3-1-9(17)2-4-14/h5-6,9,17H,1-4,7H2
InChIKeyXERXWQZPURTIEV-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.25
Rot. Bonds

About 6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one

6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one (PubChem CID 86706694) has the molecular formula C14H14BrFO2 and a molecular weight of 313.17 g/mol. Its IUPAC name is 6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one
PubChem CID86706694
Molecular FormulaC14H14BrFO2
Molecular Weight313.17 g/mol
Exact Mass312.02
IUPAC Name6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one
SMILESO=C1c2cc(Br)c(F)cc2CC12CCC(O)CC2
InChIInChI=1S/C14H14BrFO2/c15-11-6-10-8(5-12(11)16)7-14(13(10)18)3-1-9(17)2-4-14/h5-6,9,17H,1-4,7H2
InChIKeyXERXWQZPURTIEV-UHFFFAOYSA-N
XLogP3.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one?
The IUPAC name of 6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one (CID 86706694) is 6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one.
What is the SMILES notation for 6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one?
The canonical SMILES for 6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one is O=C1c2cc(Br)c(F)cc2CC12CCC(O)CC2.
What is the InChIKey of 6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one?
The InChIKey is XERXWQZPURTIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFO2/c15-11-6-10-8(5-12(11)16)7-14(13(10)18)3-1-9(17)2-4-14/h5-6,9,17H,1-4,7H2.
What are the key properties of 6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one?
6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one has a molecular weight of 313.17 g/mol, XLogP of 3.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one is sourced from PubChem (CID 86706694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).