3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate

C13H22F3NO3 — CID 176706808

IUPAC3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate
SMILESCC(C)(C)CC(=O)N1CCC(C(F)(F)F)C1.COC=O
InChIInChI=1S/C11H18F3NO.C2H4O2/c1-10(2,3)6-9(16)15-5-4-8(7-15)11(12,13)14;1-4-2-3/h8H,4-7H2,1-3H3;2H,1H3
InChIKeyYDAZUDIGRPQLHL-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.62
Rot. Bonds2

About 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate

3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate (PubChem CID 176706808) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate
PubChem CID176706808
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate
SMILESCC(C)(C)CC(=O)N1CCC(C(F)(F)F)C1.COC=O
InChIInChI=1S/C11H18F3NO.C2H4O2/c1-10(2,3)6-9(16)15-5-4-8(7-15)11(12,13)14;1-4-2-3/h8H,4-7H2,1-3H3;2H,1H3
InChIKeyYDAZUDIGRPQLHL-UHFFFAOYSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one
CID 129348696
[(2R,4S)-1-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)pyrrolidin-2-yl] formate
CID 130184858
[1-(Difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate
CID 172606863
1-[2-Oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl formate
CID 174833952
3,3-Dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate
CID 176706804
3,3-dimethyl-1-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate
CID 176706807
1-(3,3-Dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one
CID 126794040
(2R)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one
CID 129348695
3,3-dimethyl-1-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 176706798
3,3-Dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 176706805
1,3-Dimethylpyrrolidin-2-one;ethyl formate
CID 156884573
3,3-Dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate
CID 170632062

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate?
The IUPAC name of 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate (CID 176706808) is 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate.
What is the SMILES notation for 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate?
The canonical SMILES for 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate is CC(C)(C)CC(=O)N1CCC(C(F)(F)F)C1.COC=O.
What is the InChIKey of 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate?
The InChIKey is YDAZUDIGRPQLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO.C2H4O2/c1-10(2,3)6-9(16)15-5-4-8(7-15)11(12,13)14;1-4-2-3/h8H,4-7H2,1-3H3;2H,1H3.
What are the key properties of 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate?
3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate has a molecular weight of 297.32 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate is sourced from PubChem (CID 176706808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).