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

C20H35F4NO — CID 158651896

IUPAC2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;methane
SMILESC.CC(C)(C)NC(CC1CCC2(CC1)C(F)(F)C2(F)F)C(=O)C(C)(C)C
InChIInChI=1S/C19H31F4NO.CH4/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;1H4
InChIKeyIBQUFIHPDTVJAH-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.85
Rot. Bonds4

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

2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;methane (PubChem CID 158651896) has the molecular formula C20H35F4NO and a molecular weight of 381.50 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;methane.

Molecular Properties

Compound Name2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;methane
PubChem CID158651896
Molecular FormulaC20H35F4NO
Molecular Weight381.50 g/mol
Exact Mass381.27
IUPAC Name2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;methane
SMILESC.CC(C)(C)NC(CC1CCC2(CC1)C(F)(F)C2(F)F)C(=O)C(C)(C)C
InChIInChI=1S/C19H31F4NO.CH4/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;1H4
InChIKeyIBQUFIHPDTVJAH-UHFFFAOYSA-N
XLogP5.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.85
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;methane?
The IUPAC name of 2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;methane (CID 158651896) is 2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;methane.
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;methane?
The canonical SMILES for 2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;methane is C.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;methane?
The InChIKey is IBQUFIHPDTVJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F4NO.CH4/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;1H4.
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;methane?
2-(tert-butylamino)-4,4-dimethyl-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;methane has a molecular weight of 381.50 g/mol, XLogP of 5.85, 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;methane is sourced from PubChem (CID 158651896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).