9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane

C20H31FN2 — CID 170703028

IUPAC9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane
SMILESCC(C)(CF)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C20H31FN2/c1-19(2,17-21)23-14-10-20(11-15-23)8-12-22(13-9-20)16-18-6-4-3-5-7-18/h3-7H,8-17H2,1-2H3
InChIKeyPCEMFZAVAXPNOH-UHFFFAOYSA-N
MW318.48 g/mol
LogP4.11
Rot. Bonds4

About 9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane

9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane (PubChem CID 170703028) has the molecular formula C20H31FN2 and a molecular weight of 318.48 g/mol. Its IUPAC name is 9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane
PubChem CID170703028
Molecular FormulaC20H31FN2
Molecular Weight318.48 g/mol
Exact Mass318.25
IUPAC Name9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane
SMILESCC(C)(CF)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C20H31FN2/c1-19(2,17-21)23-14-10-20(11-15-23)8-12-22(13-9-20)16-18-6-4-3-5-7-18/h3-7H,8-17H2,1-2H3
InChIKeyPCEMFZAVAXPNOH-UHFFFAOYSA-N
XLogP4.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecane
CID 138056197
7-benzyl-2,7-diazaspiro[3.5]nonane;ethane
CID 145233671
1-benzyl-4-tert-butylpiperazine
CID 3591937
7-benzyl-2,7-diazaspiro[3.5]nonane;dihydrochloride
CID 67386428
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
2-benzyl-7-methyl-2,7-diazaspiro[4.4]nonane
CID 2868838
1-benzyl-4-[2-(4,4-difluorocyclohexyl)propan-2-yl]piperazine
CID 165128435
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
CID 3235224
N,1-dibenzyl-4-(fluoromethyl)-N-methylpiperidin-4-amine
CID 54229250
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
N-[(1-benzyl-4-chloropiperidin-4-yl)methyl]aniline
CID 827171

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane (CID 170703028) is 9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane is CC(C)(CF)N1CCC2(CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane?
The InChIKey is PCEMFZAVAXPNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2/c1-19(2,17-21)23-14-10-20(11-15-23)8-12-22(13-9-20)16-18-6-4-3-5-7-18/h3-7H,8-17H2,1-2H3.
What are the key properties of 9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane?
9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane has a molecular weight of 318.48 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 170703028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).