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

C20H34F3NO — CID 21306393

IUPAC2-(tert-butylamino)-4,4-dimethyl-1-(1,2,2-trifluoro-1-methylspiro[2.5]octan-6-yl)pentan-3-one
SMILESCC(C)(C)NC(CC1CCC2(CC1)C(C)(F)C2(F)F)C(=O)C(C)(C)C
InChIInChI=1S/C20H34F3NO/c1-16(2,3)15(25)14(24-17(4,5)6)12-13-8-10-19(11-9-13)18(7,21)20(19,22)23/h13-14,24H,8-12H2,1-7H3
InChIKeyFRXZEXHAWGZFQR-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.30
Rot. Bonds4

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

2-(tert-butylamino)-4,4-dimethyl-1-(1,2,2-trifluoro-1-methylspiro[2.5]octan-6-yl)pentan-3-one (PubChem CID 21306393) has the molecular formula C20H34F3NO and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-(tert-butylamino)-4,4-dimethyl-1-(1,2,2-trifluoro-1-methylspiro[2.5]octan-6-yl)pentan-3-one.

Molecular Properties

Compound Name2-(tert-butylamino)-4,4-dimethyl-1-(1,2,2-trifluoro-1-methylspiro[2.5]octan-6-yl)pentan-3-one
PubChem CID21306393
Molecular FormulaC20H34F3NO
Molecular Weight361.49 g/mol
Exact Mass361.26
IUPAC Name2-(tert-butylamino)-4,4-dimethyl-1-(1,2,2-trifluoro-1-methylspiro[2.5]octan-6-yl)pentan-3-one
SMILESCC(C)(C)NC(CC1CCC2(CC1)C(C)(F)C2(F)F)C(=O)C(C)(C)C
InChIInChI=1S/C20H34F3NO/c1-16(2,3)15(25)14(24-17(4,5)6)12-13-8-10-19(11-9-13)18(7,21)20(19,22)23/h13-14,24H,8-12H2,1-7H3
InChIKeyFRXZEXHAWGZFQR-UHFFFAOYSA-N
XLogP5.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4,4-dimethyl-1-(1,2,2-trifluoro-1-methylspiro[2.5]octan-6-yl)pentan-3-one?
The IUPAC name of 2-(tert-butylamino)-4,4-dimethyl-1-(1,2,2-trifluoro-1-methylspiro[2.5]octan-6-yl)pentan-3-one (CID 21306393) is 2-(tert-butylamino)-4,4-dimethyl-1-(1,2,2-trifluoro-1-methylspiro[2.5]octan-6-yl)pentan-3-one.
What is the SMILES notation for 2-(tert-butylamino)-4,4-dimethyl-1-(1,2,2-trifluoro-1-methylspiro[2.5]octan-6-yl)pentan-3-one?
The canonical SMILES for 2-(tert-butylamino)-4,4-dimethyl-1-(1,2,2-trifluoro-1-methylspiro[2.5]octan-6-yl)pentan-3-one is CC(C)(C)NC(CC1CCC2(CC1)C(C)(F)C2(F)F)C(=O)C(C)(C)C.
What is the InChIKey of 2-(tert-butylamino)-4,4-dimethyl-1-(1,2,2-trifluoro-1-methylspiro[2.5]octan-6-yl)pentan-3-one?
The InChIKey is FRXZEXHAWGZFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F3NO/c1-16(2,3)15(25)14(24-17(4,5)6)12-13-8-10-19(11-9-13)18(7,21)20(19,22)23/h13-14,24H,8-12H2,1-7H3.
What are the key properties of 2-(tert-butylamino)-4,4-dimethyl-1-(1,2,2-trifluoro-1-methylspiro[2.5]octan-6-yl)pentan-3-one?
2-(tert-butylamino)-4,4-dimethyl-1-(1,2,2-trifluoro-1-methylspiro[2.5]octan-6-yl)pentan-3-one has a molecular weight of 361.49 g/mol, XLogP of 5.30, 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-(1,2,2-trifluoro-1-methylspiro[2.5]octan-6-yl)pentan-3-one is sourced from PubChem (CID 21306393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).