3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one

C22H21BrF2O2 — CID 67043563

IUPAC3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one
SMILESO=C1c2cc(Br)ccc2C(Cc2ccccc2)C12CCC(OC(F)F)CC2
InChIInChI=1S/C22H21BrF2O2/c23-15-6-7-17-18(13-15)20(26)22(10-8-16(9-11-22)27-21(24)25)19(17)12-14-4-2-1-3-5-14/h1-7,13,16,19,21H,8-12H2
InChIKeySOQPCMYYXWIYBU-UHFFFAOYSA-N
MW435.31 g/mol
LogP6.14
Rot. Bonds4

About 3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one

3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one (PubChem CID 67043563) has the molecular formula C22H21BrF2O2 and a molecular weight of 435.31 g/mol. Its IUPAC name is 3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one
PubChem CID67043563
Molecular FormulaC22H21BrF2O2
Molecular Weight435.31 g/mol
Exact Mass434.07
IUPAC Name3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one
SMILESO=C1c2cc(Br)ccc2C(Cc2ccccc2)C12CCC(OC(F)F)CC2
InChIInChI=1S/C22H21BrF2O2/c23-15-6-7-17-18(13-15)20(26)22(10-8-16(9-11-22)27-21(24)25)19(17)12-14-4-2-1-3-5-14/h1-7,13,16,19,21H,8-12H2
InChIKeySOQPCMYYXWIYBU-UHFFFAOYSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.31
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The IUPAC name of 3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one (CID 67043563) is 3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one.
What is the SMILES notation for 3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The canonical SMILES for 3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one is O=C1c2cc(Br)ccc2C(Cc2ccccc2)C12CCC(OC(F)F)CC2.
What is the InChIKey of 3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The InChIKey is SOQPCMYYXWIYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF2O2/c23-15-6-7-17-18(13-15)20(26)22(10-8-16(9-11-22)27-21(24)25)19(17)12-14-4-2-1-3-5-14/h1-7,13,16,19,21H,8-12H2.
What are the key properties of 3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one?
3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one has a molecular weight of 435.31 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-bromo-4'-(difluoromethoxy)spiro[3H-indene-2,1'-cyclohexane]-1-one is sourced from PubChem (CID 67043563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).