(3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one

C17H19BrF2O2 — CID 73331769

IUPAC(3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one
SMILESC[C@@H]1CC2(Cc3ccc(Br)cc3C2=O)C[C@H](C)C1OC(F)F
InChIInChI=1S/C17H19BrF2O2/c1-9-6-17(7-10(2)14(9)22-16(19)20)8-11-3-4-12(18)5-13(11)15(17)21/h3-5,9-10,14,16H,6-8H2,1-2H3/t9-,10+,14?,17?
InChIKeyIWLXKCAXIIJFJX-NGSHIXKFSA-N
MW373.24 g/mol
LogP4.85
Rot. Bonds2

About (3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one

(3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one (PubChem CID 73331769) has the molecular formula C17H19BrF2O2 and a molecular weight of 373.24 g/mol. Its IUPAC name is (3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name(3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one
PubChem CID73331769
Molecular FormulaC17H19BrF2O2
Molecular Weight373.24 g/mol
Exact Mass372.05
IUPAC Name(3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one
SMILESC[C@@H]1CC2(Cc3ccc(Br)cc3C2=O)C[C@H](C)C1OC(F)F
InChIInChI=1S/C17H19BrF2O2/c1-9-6-17(7-10(2)14(9)22-16(19)20)8-11-3-4-12(18)5-13(11)15(17)21/h3-5,9-10,14,16H,6-8H2,1-2H3/t9-,10+,14?,17?
InChIKeyIWLXKCAXIIJFJX-NGSHIXKFSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one?
The IUPAC name of (3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one (CID 73331769) is (3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one.
What is the SMILES notation for (3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one?
The canonical SMILES for (3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one is C[C@@H]1CC2(Cc3ccc(Br)cc3C2=O)C[C@H](C)C1OC(F)F.
What is the InChIKey of (3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one?
The InChIKey is IWLXKCAXIIJFJX-NGSHIXKFSA-N. The full InChI is InChI=1S/C17H19BrF2O2/c1-9-6-17(7-10(2)14(9)22-16(19)20)8-11-3-4-12(18)5-13(11)15(17)21/h3-5,9-10,14,16H,6-8H2,1-2H3/t9-,10+,14?,17?.
What are the key properties of (3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one?
(3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one has a molecular weight of 373.24 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one is sourced from PubChem (CID 73331769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).