3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde

C5H5F4NO — CID 130706010

IUPAC3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde
SMILESO=CN1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C5H5F4NO/c6-4(7)1-10(3-11)2-5(4,8)9/h3H,1-2H2
InChIKeyXJEBBPSRFQMRKG-UHFFFAOYSA-N
MW171.09 g/mol
LogP0.73
Rot. Bonds1

About 3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde

3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde (PubChem CID 130706010) has the molecular formula C5H5F4NO and a molecular weight of 171.09 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde
PubChem CID130706010
Molecular FormulaC5H5F4NO
Molecular Weight171.09 g/mol
Exact Mass171.03
IUPAC Name3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde
SMILESO=CN1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C5H5F4NO/c6-4(7)1-10(3-11)2-5(4,8)9/h3H,1-2H2
InChIKeyXJEBBPSRFQMRKG-UHFFFAOYSA-N
XLogP0.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.09
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-Difluoropyrrolidine-1-carbonyl fluoride
CID 45081322
3-Fluoropyrrolidine-1-carbaldehyde
CID 17842503
N-(2,2,3,4,4,4-hexafluorobutyl)-N-methylformamide
CID 17997699
N,N-bis(2,2,3,3,4,4,4-heptafluorobutyl)formamide
CID 21250086
N-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylformamide
CID 54251533
3,3-Difluoropyrrolidine-1-carbaldehyde
CID 57455265
2-Fluoropyrrolidine-1-carbaldehyde
CID 87193274
3,4-Difluoropyrrolidine-1-carbaldehyde
CID 87779291
(3R,4S)-3,4-difluoropyrrolidine-1-carbaldehyde
CID 87779292
(3R)-3-fluoropyrrolidine-1-carbaldehyde
CID 89120709
3,3-Difluoropyrrolidine-1-carbonyl iodide
CID 89160284
3,3-Difluoropyrrolidine-1-carbonyl fluoride
CID 90144291

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde?
The IUPAC name of 3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde (CID 130706010) is 3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde?
The canonical SMILES for 3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde is O=CN1CC(F)(F)C(F)(F)C1.
What is the InChIKey of 3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde?
The InChIKey is XJEBBPSRFQMRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F4NO/c6-4(7)1-10(3-11)2-5(4,8)9/h3H,1-2H2.
What are the key properties of 3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde?
3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde has a molecular weight of 171.09 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoropyrrolidine-1-carbaldehyde is sourced from PubChem (CID 130706010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).