1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone

C15H25F4N3O2 — CID 56746732

IUPAC1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCN1CCC2(CC1)CN(C(=O)COCC(F)(F)C(F)F)CCN2C
InChIInChI=1S/C15H25F4N3O2/c1-20-5-3-14(4-6-20)10-22(8-7-21(14)2)12(23)9-24-11-15(18,19)13(16)17/h13H,3-11H2,1-2H3
InChIKeyTYKMDNFIGRUXKX-UHFFFAOYSA-N
MW355.38 g/mol
LogP1.14
Rot. Bonds5

About 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone

1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone (PubChem CID 56746732) has the molecular formula C15H25F4N3O2 and a molecular weight of 355.38 g/mol. Its IUPAC name is 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone.

Molecular Properties

Compound Name1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
PubChem CID56746732
Molecular FormulaC15H25F4N3O2
Molecular Weight355.38 g/mol
Exact Mass355.19
IUPAC Name1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCN1CCC2(CC1)CN(C(=O)COCC(F)(F)C(F)F)CCN2C
InChIInChI=1S/C15H25F4N3O2/c1-20-5-3-14(4-6-20)10-22(8-7-21(14)2)12(23)9-24-11-15(18,19)13(16)17/h13H,3-11H2,1-2H3
InChIKeyTYKMDNFIGRUXKX-UHFFFAOYSA-N
XLogP1.14
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-Ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97491871
1-[1-[2-(Dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone
CID 97491891
1-[1-[2-(Dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone
CID 97491892
1-[1-[2-(Dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746007
1-[1-[2-(Dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746360
3,3,3-trifluoro-N-[1-methyl-4-(morpholin-4-ylmethyl)piperidin-4-yl]propanamide
CID 134435833
1-[4-(4-Methylpiperazine-1-carbonyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 55718173
1-[4-(Morpholin-4-ylmethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 86995161
2-Ethoxy-1-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 129613739
9-(Butoxyacetyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
CID 56746776
1-Methyl-9-propan-2-yl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one
CID 146394634
4-(Methoxyacetyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
CID 56740513

Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The IUPAC name of 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone (CID 56746732) is 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone.
What is the SMILES notation for 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The canonical SMILES for 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone is CN1CCC2(CC1)CN(C(=O)COCC(F)(F)C(F)F)CCN2C.
What is the InChIKey of 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The InChIKey is TYKMDNFIGRUXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F4N3O2/c1-20-5-3-14(4-6-20)10-22(8-7-21(14)2)12(23)9-24-11-15(18,19)13(16)17/h13H,3-11H2,1-2H3.
What are the key properties of 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone has a molecular weight of 355.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone is sourced from PubChem (CID 56746732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).