2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one

C14H22F4N2O — CID 72871935

IUPAC2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCCN1CC2(CCN(CCC(F)(F)C(F)F)CC2)CC1=O
InChIInChI=1S/C14H22F4N2O/c1-2-20-10-13(9-11(20)21)3-6-19(7-4-13)8-5-14(17,18)12(15)16/h12H,2-10H2,1H3
InChIKeyUNFRPRHQXQXWKD-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.61
Rot. Bonds5

About 2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one

2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 72871935) has the molecular formula C14H22F4N2O and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one
PubChem CID72871935
Molecular FormulaC14H22F4N2O
Molecular Weight310.34 g/mol
Exact Mass310.17
IUPAC Name2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCCN1CC2(CCN(CCC(F)(F)C(F)F)CC2)CC1=O
InChIInChI=1S/C14H22F4N2O/c1-2-20-10-13(9-11(20)21)3-6-19(7-4-13)8-5-14(17,18)12(15)16/h12H,2-10H2,1H3
InChIKeyUNFRPRHQXQXWKD-UHFFFAOYSA-N
XLogP2.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one (CID 72871935) is 2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one is CCN1CC2(CCN(CCC(F)(F)C(F)F)CC2)CC1=O.
What is the InChIKey of 2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is UNFRPRHQXQXWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F4N2O/c1-2-20-10-13(9-11(20)21)3-6-19(7-4-13)8-5-14(17,18)12(15)16/h12H,2-10H2,1H3.
What are the key properties of 2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one?
2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 310.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 72871935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).