(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde

C6H9F2NO — CID 141489188

IUPAC(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde
SMILESC[C@H]1CC(F)(F)CN1C=O
InChIInChI=1S/C6H9F2NO/c1-5-2-6(7,8)3-9(5)4-10/h4-5H,2-3H2,1H3/t5-/m0/s1
InChIKeyOERHAIXLMMDNCT-YFKPBYRVSA-N
MW149.14 g/mol
LogP0.87
Rot. Bonds1

About (2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde

(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde (PubChem CID 141489188) has the molecular formula C6H9F2NO and a molecular weight of 149.14 g/mol. Its IUPAC name is (2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde
PubChem CID141489188
Molecular FormulaC6H9F2NO
Molecular Weight149.14 g/mol
Exact Mass149.07
IUPAC Name(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde
SMILESC[C@H]1CC(F)(F)CN1C=O
InChIInChI=1S/C6H9F2NO/c1-5-2-6(7,8)3-9(5)4-10/h4-5H,2-3H2,1H3/t5-/m0/s1
InChIKeyOERHAIXLMMDNCT-YFKPBYRVSA-N
XLogP0.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.14
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-Trifluoro-1-(2-methylpyrrolidin-1-yl)ethanone
CID 21355182
1-[2-(Trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 68027505
2-(Trifluoromethyl)pyrrolidine-1-carbaldehyde
CID 87727190
1-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 89583874
1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]ethanone
CID 89681966
1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 130693743
4,4-Difluoro-2-methylpyrrolidine-1-carbaldehyde
CID 132077029
(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl iodide
CID 132238496
4-Fluoro-2-methylpyrrolidine-1-carbaldehyde
CID 134570954
2-(Fluoromethyl)pyrrolidine-1-carbaldehyde
CID 143821653
(2R)-2-(trifluoromethyl)pyrrolidine-1-carbaldehyde
CID 144195552
(2S)-2-(trifluoromethyl)pyrrolidine-1-carbaldehyde
CID 144814798

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde?
The IUPAC name of (2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde (CID 141489188) is (2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for (2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde?
The canonical SMILES for (2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde is C[C@H]1CC(F)(F)CN1C=O.
What is the InChIKey of (2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde?
The InChIKey is OERHAIXLMMDNCT-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9F2NO/c1-5-2-6(7,8)3-9(5)4-10/h4-5H,2-3H2,1H3/t5-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde?
(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde has a molecular weight of 149.14 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 141489188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).