2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide

C8H12F4N2O — CID 22837826

IUPAC2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide
SMILESCN(C[C@H]1CNC[C@H]1F)C(=O)C(F)(F)F
InChIInChI=1S/C8H12F4N2O/c1-14(7(15)8(10,11)12)4-5-2-13-3-6(5)9/h5-6,13H,2-4H2,1H3/t5-,6-/m1/s1
InChIKeyFUHKAYUUTQCKIE-PHDIDXHHSA-N
MW228.19 g/mol
LogP0.56
Rot. Bonds2

About 2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide

2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide (PubChem CID 22837826) has the molecular formula C8H12F4N2O and a molecular weight of 228.19 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide
PubChem CID22837826
Molecular FormulaC8H12F4N2O
Molecular Weight228.19 g/mol
Exact Mass228.09
IUPAC Name2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide
SMILESCN(C[C@H]1CNC[C@H]1F)C(=O)C(F)(F)F
InChIInChI=1S/C8H12F4N2O/c1-14(7(15)8(10,11)12)4-5-2-13-3-6(5)9/h5-6,13H,2-4H2,1H3/t5-,6-/m1/s1
InChIKeyFUHKAYUUTQCKIE-PHDIDXHHSA-N
XLogP0.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide (CID 22837826) is 2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide is CN(C[C@H]1CNC[C@H]1F)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide?
The InChIKey is FUHKAYUUTQCKIE-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H12F4N2O/c1-14(7(15)8(10,11)12)4-5-2-13-3-6(5)9/h5-6,13H,2-4H2,1H3/t5-,6-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide?
2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide has a molecular weight of 228.19 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 22837826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).