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

C15H18BrF3N2O — CID 120908185

IUPAC2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane
SMILESFC(F)(F)Oc1ccc(CN2CCC3(CCNC3)C2)cc1Br
InChIInChI=1S/C15H18BrF3N2O/c16-12-7-11(1-2-13(12)22-15(17,18)19)8-21-6-4-14(10-21)3-5-20-9-14/h1-2,7,20H,3-6,8-10H2
InChIKeyDJHZXMZNMIYRBW-UHFFFAOYSA-N
MW379.22 g/mol
LogP3.53
Rot. Bonds3

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

2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane (PubChem CID 120908185) has the molecular formula C15H18BrF3N2O and a molecular weight of 379.22 g/mol. Its IUPAC name is 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane
PubChem CID120908185
Molecular FormulaC15H18BrF3N2O
Molecular Weight379.22 g/mol
Exact Mass378.06
IUPAC Name2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane
SMILESFC(F)(F)Oc1ccc(CN2CCC3(CCNC3)C2)cc1Br
InChIInChI=1S/C15H18BrF3N2O/c16-12-7-11(1-2-13(12)22-15(17,18)19)8-21-6-4-14(10-21)3-5-20-9-14/h1-2,7,20H,3-6,8-10H2
InChIKeyDJHZXMZNMIYRBW-UHFFFAOYSA-N
XLogP3.53
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dibromophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906816
2-[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane
CID 120908585
2-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906855
2-[(3-chloro-4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908725
2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 82038611
2-[(3-fluoro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908775
2-[(3-ethoxy-4-propoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908142
(5R)-2-benzyl-2,7-diazaspiro[4.4]nonane
CID 34178522
(5R)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
CID 95724567
7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
CID 56909663
2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane
CID 120908041
4-bromo-5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-methoxyphenol;hydrochloride
CID 120907996

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane?
The IUPAC name of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane (CID 120908185) is 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane.
What is the SMILES notation for 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane?
The canonical SMILES for 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane is FC(F)(F)Oc1ccc(CN2CCC3(CCNC3)C2)cc1Br.
What is the InChIKey of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane?
The InChIKey is DJHZXMZNMIYRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N2O/c16-12-7-11(1-2-13(12)22-15(17,18)19)8-21-6-4-14(10-21)3-5-20-9-14/h1-2,7,20H,3-6,8-10H2.
What are the key properties of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane?
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane has a molecular weight of 379.22 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane is sourced from PubChem (CID 120908185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).