2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane

C15H20BrFN2 — CID 163255197

IUPAC2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane
SMILESCN1CCC2(CCN(Cc3ccc(F)c(Br)c3)C2)C1
InChIInChI=1S/C15H20BrFN2/c1-18-6-4-15(10-18)5-7-19(11-15)9-12-2-3-14(17)13(16)8-12/h2-3,8H,4-7,9-11H2,1H3
InChIKeyABGRXTWBPXLWPF-UHFFFAOYSA-N
MW327.24 g/mol
LogP3.12
Rot. Bonds2

About 2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane

2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane (PubChem CID 163255197) has the molecular formula C15H20BrFN2 and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane
PubChem CID163255197
Molecular FormulaC15H20BrFN2
Molecular Weight327.24 g/mol
Exact Mass326.08
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane
SMILESCN1CCC2(CCN(Cc3ccc(F)c(Br)c3)C2)C1
InChIInChI=1S/C15H20BrFN2/c1-18-6-4-15(10-18)5-7-19(11-15)9-12-2-3-14(17)13(16)8-12/h2-3,8H,4-7,9-11H2,1H3
InChIKeyABGRXTWBPXLWPF-UHFFFAOYSA-N
XLogP3.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane (CID 163255197) is 2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane is CN1CCC2(CCN(Cc3ccc(F)c(Br)c3)C2)C1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane?
The InChIKey is ABGRXTWBPXLWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2/c1-18-6-4-15(10-18)5-7-19(11-15)9-12-2-3-14(17)13(16)8-12/h2-3,8H,4-7,9-11H2,1H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane?
2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane has a molecular weight of 327.24 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane is sourced from PubChem (CID 163255197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).