2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one

C19H31F4NO — CID 22973027

IUPAC2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one
SMILESCC(C)(C)NC(CC1CCC2(CC1)C(F)(F)C2(F)F)C(=O)C(C)(C)C
InChIInChI=1S/C19H31F4NO/c1-15(2,3)14(25)13(24-16(4,5)6)11-12-7-9-17(10-8-12)18(20,21)19(17,22)23/h12-13,24H,7-11H2,1-6H3
InChIKeyHSWUDOXEMVPYKN-UHFFFAOYSA-N
MW365.46 g/mol
LogP5.21
Rot. Bonds4

About 2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one

2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one (PubChem CID 22973027) has the molecular formula C19H31F4NO and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one.

Molecular Properties

Compound Name2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one
PubChem CID22973027
Molecular FormulaC19H31F4NO
Molecular Weight365.46 g/mol
Exact Mass365.23
IUPAC Name2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one
SMILESCC(C)(C)NC(CC1CCC2(CC1)C(F)(F)C2(F)F)C(=O)C(C)(C)C
InChIInChI=1S/C19H31F4NO/c1-15(2,3)14(25)13(24-16(4,5)6)11-12-7-9-17(10-8-12)18(20,21)19(17,22)23/h12-13,24H,7-11H2,1-6H3
InChIKeyHSWUDOXEMVPYKN-UHFFFAOYSA-N
XLogP5.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.21
H-Bond Donors ≤ 51
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-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one?
The IUPAC name of 2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one (CID 22973027) is 2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one.
What is the SMILES notation for 2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one?
The canonical SMILES for 2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one is CC(C)(C)NC(CC1CCC2(CC1)C(F)(F)C2(F)F)C(=O)C(C)(C)C.
What is the InChIKey of 2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one?
The InChIKey is HSWUDOXEMVPYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F4NO/c1-15(2,3)14(25)13(24-16(4,5)6)11-12-7-9-17(10-8-12)18(20,21)19(17,22)23/h12-13,24H,7-11H2,1-6H3.
What are the key properties of 2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one?
2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one has a molecular weight of 365.46 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one is sourced from PubChem (CID 22973027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).