2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane

C23H24F6N2O — CID 142538592

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane
SMILESFC(F)(F)C(N1CC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)C1)C(F)(F)F
InChIInChI=1S/C23H24F6N2O/c24-22(25,26)20(23(27,28)29)31-15-21(16-31)9-11-30(12-10-21)14-17-5-4-8-19(13-17)32-18-6-2-1-3-7-18/h1-8,13,20H,9-12,14-16H2
InChIKeyVKMJCPWERMVCEA-UHFFFAOYSA-N
MW458.45 g/mol
LogP5.87
Rot. Bonds5

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane

2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane (PubChem CID 142538592) has the molecular formula C23H24F6N2O and a molecular weight of 458.45 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane
PubChem CID142538592
Molecular FormulaC23H24F6N2O
Molecular Weight458.45 g/mol
Exact Mass458.18
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane
SMILESFC(F)(F)C(N1CC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)C1)C(F)(F)F
InChIInChI=1S/C23H24F6N2O/c24-22(25,26)20(23(27,28)29)31-15-21(16-31)9-11-30(12-10-21)14-17-5-4-8-19(13-17)32-18-6-2-1-3-7-18/h1-8,13,20H,9-12,14-16H2
InChIKeyVKMJCPWERMVCEA-UHFFFAOYSA-N
XLogP5.87
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
1-(2-methylpropyl)-4-[(3-phenoxyphenyl)methyl]piperazine
CID 175322181
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 67535423
9-[(3-phenoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162628118
[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 87631692
4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 67151233
1-[[3-(4-methylphenoxy)phenyl]methyl]pyrrolidine
CID 90725774
N-methyl-N-[1-[7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]acetamide
CID 135375590
tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-phenoxybenzaldehyde;hydrochloride
CID 157434992
7-[(3-methoxyphenyl)methyl]-2-oxa-7-azaspiro[3.5]nonane
CID 97374489
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 68722428
8-[(3-methoxyphenyl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849573

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane (CID 142538592) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane is FC(F)(F)C(N1CC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)C1)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane?
The InChIKey is VKMJCPWERMVCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N2O/c24-22(25,26)20(23(27,28)29)31-15-21(16-31)9-11-30(12-10-21)14-17-5-4-8-19(13-17)32-18-6-2-1-3-7-18/h1-8,13,20H,9-12,14-16H2.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane?
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane has a molecular weight of 458.45 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 142538592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).