1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one

C12H20F3NO — CID 59085041

IUPAC1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one
SMILESCC(C)CCN1CC[C@@H](CC(=O)C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO/c1-9(2)3-5-16-6-4-10(8-16)7-11(17)12(13,14)15/h9-10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyITRAMTWEJIJENX-JTQLQIEISA-N
MW251.29 g/mol
LogP2.88
Rot. Bonds5

About 1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one

1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one (PubChem CID 59085041) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one
PubChem CID59085041
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one
SMILESCC(C)CCN1CC[C@@H](CC(=O)C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO/c1-9(2)3-5-16-6-4-10(8-16)7-11(17)12(13,14)15/h9-10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyITRAMTWEJIJENX-JTQLQIEISA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one 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

[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]methanol
CID 42258964
3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine
CID 114800350
3-fluoro-1-(3-methylbutyl)pyrrolidine
CID 67990286
1-cyclopropyl-2-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone
CID 165387278
formaldehyde;4-methyl-1-(3-methylbutyl)piperidine
CID 143870022
2-[1-[2-(3-methylbutoxy)ethyl]piperidin-3-yl]acetic acid
CID 62691306
1-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-4-(2-methylpropyl)piperazine
CID 167538514
N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]ethanamine
CID 62581148
[1-(3-methylbutyl)pyrrolidin-3-yl] carbamate
CID 174922381
ethane;1-methyl-4-(3-methylbutyl)piperidine;4-methyl-1-(3-methylbutyl)piperidine
CID 176985881
2-(2-methoxyethylamino)-N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]acetamide;dihydrochloride
CID 119898912
3-iodo-1-(3-methylbutyl)pyrrolidine
CID 126716401

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one (CID 59085041) is 1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one is CC(C)CCN1CC[C@@H](CC(=O)C(F)(F)F)C1.
What is the InChIKey of 1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one?
The InChIKey is ITRAMTWEJIJENX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20F3NO/c1-9(2)3-5-16-6-4-10(8-16)7-11(17)12(13,14)15/h9-10H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one?
1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one has a molecular weight of 251.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one is sourced from PubChem (CID 59085041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).