1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane

C16H22BrFN2 — CID 64844438

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane
SMILESFc1cc(Br)ccc1CN1CCNCC12CCCCC2
InChIInChI=1S/C16H22BrFN2/c17-14-5-4-13(15(18)10-14)11-20-9-8-19-12-16(20)6-2-1-3-7-16/h4-5,10,19H,1-3,6-9,11-12H2
InChIKeyMIBKBFQVRPZBED-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.70
Rot. Bonds2

About 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane

1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane (PubChem CID 64844438) has the molecular formula C16H22BrFN2 and a molecular weight of 341.27 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane
PubChem CID64844438
Molecular FormulaC16H22BrFN2
Molecular Weight341.27 g/mol
Exact Mass340.10
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane
SMILESFc1cc(Br)ccc1CN1CCNCC12CCCCC2
InChIInChI=1S/C16H22BrFN2/c17-14-5-4-13(15(18)10-14)11-20-9-8-19-12-16(20)6-2-1-3-7-16/h4-5,10,19H,1-3,6-9,11-12H2
InChIKeyMIBKBFQVRPZBED-UHFFFAOYSA-N
XLogP3.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazaspiro[5.5]undecane
CID 102877776
1-[(5-chloro-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane
CID 114857928
6-[(2,3-difluorophenyl)methyl]-6,9-diazaspiro[4.5]decane
CID 64845217
1-[(2,5-dichlorophenyl)methyl]-1,4-diazaspiro[5.5]undecane
CID 65317459
2-[(4-bromo-2-fluorophenyl)methyl]-2,8-diazaspiro[5.5]undecane
CID 102849338
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
CID 119933207
6-(naphthalen-1-ylmethyl)-6,9-diazaspiro[4.5]decane
CID 64845220
6-[(3-fluoro-4-methoxyphenyl)methyl]-6,9-diazaspiro[4.5]decane
CID 64844626
1-[(4-chloro-2-pyridinyl)methyl]-1,4-diazaspiro[5.5]undecane
CID 79256208
6-[(5-bromo-2-fluorophenyl)methyl]-8-ethyl-6,9-diazaspiro[4.5]decane
CID 64843737
1-[(4-bromo-2-fluorophenyl)methyl]-2-phenylpiperazine
CID 64834543
6-[[3-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane
CID 64846799

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane (CID 64844438) is 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane is Fc1cc(Br)ccc1CN1CCNCC12CCCCC2.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane?
The InChIKey is MIBKBFQVRPZBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2/c17-14-5-4-13(15(18)10-14)11-20-9-8-19-12-16(20)6-2-1-3-7-16/h4-5,10,19H,1-3,6-9,11-12H2.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane?
1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane has a molecular weight of 341.27 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 64844438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).