4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one

C12H20F3NO — CID 116572750

IUPAC4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one
SMILESCC(C)(C)CCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H20F3NO/c1-10(2,3)5-4-9(17)11(12(13,14)15)6-7-16-8-11/h16H,4-8H2,1-3H3
InChIKeyCMPHPUKCFSUFKU-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.92
Rot. Bonds3

About 4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one

4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one (PubChem CID 116572750) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one
PubChem CID116572750
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one
SMILESCC(C)(C)CCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H20F3NO/c1-10(2,3)5-4-9(17)11(12(13,14)15)6-7-16-8-11/h16H,4-8H2,1-3H3
InChIKeyCMPHPUKCFSUFKU-UHFFFAOYSA-N
XLogP2.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one?
The IUPAC name of 4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one (CID 116572750) is 4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one.
What is the SMILES notation for 4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one?
The canonical SMILES for 4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one is CC(C)(C)CCC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one?
The InChIKey is CMPHPUKCFSUFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-10(2,3)5-4-9(17)11(12(13,14)15)6-7-16-8-11/h16H,4-8H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one?
4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one has a molecular weight of 251.29 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one is sourced from PubChem (CID 116572750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).