4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde

C8H13F2NO — CID 164875803

IUPAC4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde
SMILESCCCC1CC(F)(F)CN1C=O
InChIInChI=1S/C8H13F2NO/c1-2-3-7-4-8(9,10)5-11(7)6-12/h6-7H,2-5H2,1H3
InChIKeyMCJODNJZWBGBDA-UHFFFAOYSA-N
MW177.19 g/mol
LogP1.65
Rot. Bonds3

About 4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde

4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde (PubChem CID 164875803) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is 4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde
PubChem CID164875803
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde
SMILESCCCC1CC(F)(F)CN1C=O
InChIInChI=1S/C8H13F2NO/c1-2-3-7-4-8(9,10)5-11(7)6-12/h6-7H,2-5H2,1H3
InChIKeyMCJODNJZWBGBDA-UHFFFAOYSA-N
XLogP1.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.65
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-Butylpyrrolidine-1-carbaldehyde
CID 14709426
2,5-Dimethyl-1-trifluoroacetylpyrrolidine
CID 549218
2-(Trifluoromethyl)pyrrolidine-1-carbaldehyde
CID 87727190
1-[(2S)-2-ethyl-4,4-difluoropyrrolidin-1-yl]ethanone
CID 90046054
1-(2-Ethyl-4,4-difluoropyrrolidin-1-yl)ethanone
CID 90168878
1-[(2R)-2-ethyl-4,4-difluoropyrrolidin-1-yl]ethanone
CID 121366658
4,4-Difluoro-2-methylpyrrolidine-1-carbaldehyde
CID 132077029
4-Fluoro-2-methylpyrrolidine-1-carbaldehyde
CID 134570954
1-[2-(1,1-Difluoroethyl)pyrrolidin-1-yl]ethanone
CID 134577436
3,3-Difluoro-8-azabicyclo[3.2.1]octane-8-carbaldehyde
CID 141341828
(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde
CID 141489188
2-(Fluoromethyl)pyrrolidine-1-carbaldehyde
CID 143821653

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde?
The IUPAC name of 4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde (CID 164875803) is 4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for 4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde?
The canonical SMILES for 4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde is CCCC1CC(F)(F)CN1C=O.
What is the InChIKey of 4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde?
The InChIKey is MCJODNJZWBGBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-2-3-7-4-8(9,10)5-11(7)6-12/h6-7H,2-5H2,1H3.
What are the key properties of 4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde?
4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde has a molecular weight of 177.19 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-propylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 164875803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).