1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

C14H23F4N3O — CID 70771016

IUPAC1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(CCC(F)(F)C(F)F)CC12CCNC(=O)CC2
InChIInChI=1S/C14H23F4N3O/c1-20-8-9-21(7-5-14(17,18)12(15)16)10-13(20)3-2-11(22)19-6-4-13/h12H,2-10H2,1H3,(H,19,22)
InChIKeyLMUHLDRVCMPFOL-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.56
Rot. Bonds4

About 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 70771016) has the molecular formula C14H23F4N3O and a molecular weight of 325.35 g/mol. Its IUPAC name is 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID70771016
Molecular FormulaC14H23F4N3O
Molecular Weight325.35 g/mol
Exact Mass325.18
IUPAC Name1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(CCC(F)(F)C(F)F)CC12CCNC(=O)CC2
InChIInChI=1S/C14H23F4N3O/c1-20-8-9-21(7-5-14(17,18)12(15)16)10-13(20)3-2-11(22)19-6-4-13/h12H,2-10H2,1H3,(H,19,22)
InChIKeyLMUHLDRVCMPFOL-UHFFFAOYSA-N
XLogP1.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 70771016) is 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CCN(CCC(F)(F)C(F)F)CC12CCNC(=O)CC2.
What is the InChIKey of 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is LMUHLDRVCMPFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F4N3O/c1-20-8-9-21(7-5-14(17,18)12(15)16)10-13(20)3-2-11(22)19-6-4-13/h12H,2-10H2,1H3,(H,19,22).
What are the key properties of 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 325.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 70771016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).