2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine

C22H23F5N2O2 — CID 161329309

IUPAC2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine
SMILESF[C@H]1CCNC1.O=Cc1cccc(F)c1F.O=Cc1cccc(F)c1N1CC[C@@H](F)C1
InChIInChI=1S/C11H11F2NO.C7H4F2O.C4H8FN/c12-9-4-5-14(6-9)11-8(7-15)2-1-3-10(11)13;8-6-3-1-2-5(4-10)7(6)9;5-4-1-2-6-3-4/h1-3,7,9H,4-6H2;1-4H;4,6H,1-3H2/t9-;;4-/m1.0/s1
InChIKeyVLEWYKAIKDDUIW-JIWSSOFMSA-N
MW442.43 g/mol
LogP4.28
Rot. Bonds3

About 2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine

2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine (PubChem CID 161329309) has the molecular formula C22H23F5N2O2 and a molecular weight of 442.43 g/mol. Its IUPAC name is 2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine.

Molecular Properties

Compound Name2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine
PubChem CID161329309
Molecular FormulaC22H23F5N2O2
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Name2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine
SMILESF[C@H]1CCNC1.O=Cc1cccc(F)c1F.O=Cc1cccc(F)c1N1CC[C@@H](F)C1
InChIInChI=1S/C11H11F2NO.C7H4F2O.C4H8FN/c12-9-4-5-14(6-9)11-8(7-15)2-1-3-10(11)13;8-6-3-1-2-5(4-10)7(6)9;5-4-1-2-6-3-4/h1-3,7,9H,4-6H2;1-4H;4,6H,1-3H2/t9-;;4-/m1.0/s1
InChIKeyVLEWYKAIKDDUIW-JIWSSOFMSA-N
XLogP4.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-piperazin-1-ylbenzaldehyde
CID 26188733
N-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine
CID 67276676
3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol
CID 159423681
3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
CID 114067125
2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde
CID 114067148
1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103372145
1-(2,6-difluorophenyl)piperidin-4-amine
CID 28974632
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde
CID 114067019
N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]morpholine-2-carboxamide;dihydrochloride
CID 119899460
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde
CID 114067141
2-aminoacetic acid;2,3-difluorobenzaldehyde
CID 23295601

Frequently Asked Questions

What is the IUPAC name of 2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine?
The IUPAC name of 2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine (CID 161329309) is 2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine.
What is the SMILES notation for 2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine?
The canonical SMILES for 2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine is F[C@H]1CCNC1.O=Cc1cccc(F)c1F.O=Cc1cccc(F)c1N1CC[C@@H](F)C1.
What is the InChIKey of 2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine?
The InChIKey is VLEWYKAIKDDUIW-JIWSSOFMSA-N. The full InChI is InChI=1S/C11H11F2NO.C7H4F2O.C4H8FN/c12-9-4-5-14(6-9)11-8(7-15)2-1-3-10(11)13;8-6-3-1-2-5(4-10)7(6)9;5-4-1-2-6-3-4/h1-3,7,9H,4-6H2;1-4H;4,6H,1-3H2/t9-;;4-/m1.0/s1.
What are the key properties of 2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine?
2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine has a molecular weight of 442.43 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine is sourced from PubChem (CID 161329309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).