6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine

C14H14BrF2N — CID 67979513

IUPAC6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine
SMILES[H]/N=C1\c2cc(Br)ccc2CC12CCC(F)(F)CC2
InChIInChI=1S/C14H14BrF2N/c15-10-2-1-9-8-13(12(18)11(9)7-10)3-5-14(16,17)6-4-13/h1-2,7,18H,3-6,8H2/b18-12+
InChIKeyCBROKOMMBXPWHL-LDADJPATSA-N
MW314.17 g/mol
LogP4.57
Rot. Bonds

About 6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine

6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine (PubChem CID 67979513) has the molecular formula C14H14BrF2N and a molecular weight of 314.17 g/mol. Its IUPAC name is 6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine.

Molecular Properties

Compound Name6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine
PubChem CID67979513
Molecular FormulaC14H14BrF2N
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine
SMILES[H]/N=C1\c2cc(Br)ccc2CC12CCC(F)(F)CC2
InChIInChI=1S/C14H14BrF2N/c15-10-2-1-9-8-13(12(18)11(9)7-10)3-5-14(16,17)6-4-13/h1-2,7,18H,3-6,8H2/b18-12+
InChIKeyCBROKOMMBXPWHL-LDADJPATSA-N
XLogP4.57
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine?
The IUPAC name of 6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine (CID 67979513) is 6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine.
What is the SMILES notation for 6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine?
The canonical SMILES for 6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine is [H]/N=C1\c2cc(Br)ccc2CC12CCC(F)(F)CC2.
What is the InChIKey of 6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine?
The InChIKey is CBROKOMMBXPWHL-LDADJPATSA-N. The full InChI is InChI=1S/C14H14BrF2N/c15-10-2-1-9-8-13(12(18)11(9)7-10)3-5-14(16,17)6-4-13/h1-2,7,18H,3-6,8H2/b18-12+.
What are the key properties of 6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine?
6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine has a molecular weight of 314.17 g/mol, XLogP of 4.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-imine is sourced from PubChem (CID 67979513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).