3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol

C24H29Cl2FN2O4 — CID 159423681

IUPAC3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol
SMILESO=Cc1cccc(Cl)c1F.O=Cc1cccc(Cl)c1N1CCC(O)CC1.OC1CCNCC1
InChIInChI=1S/C12H14ClNO2.C7H4ClFO.C5H11NO/c13-11-3-1-2-9(8-15)12(11)14-6-4-10(16)5-7-14;8-6-3-1-2-5(4-10)7(6)9;7-5-1-3-6-4-2-5/h1-3,8,10,16H,4-7H2;1-4H;5-7H,1-4H2
InChIKeyLQBNZEYNMPXOSJ-UHFFFAOYSA-N
MW499.41 g/mol
LogP4.14
Rot. Bonds3

About 3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol

3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol (PubChem CID 159423681) has the molecular formula C24H29Cl2FN2O4 and a molecular weight of 499.41 g/mol. Its IUPAC name is 3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol.

Molecular Properties

Compound Name3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol
PubChem CID159423681
Molecular FormulaC24H29Cl2FN2O4
Molecular Weight499.41 g/mol
Exact Mass498.15
IUPAC Name3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol
SMILESO=Cc1cccc(Cl)c1F.O=Cc1cccc(Cl)c1N1CCC(O)CC1.OC1CCNCC1
InChIInChI=1S/C12H14ClNO2.C7H4ClFO.C5H11NO/c13-11-3-1-2-9(8-15)12(11)14-6-4-10(16)5-7-14;8-6-3-1-2-5(4-10)7(6)9;7-5-1-3-6-4-2-5/h1-3,8,10,16H,4-7H2;1-4H;5-7H,1-4H2
InChIKeyLQBNZEYNMPXOSJ-UHFFFAOYSA-N
XLogP4.14
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde
CID 114067019
tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde
CID 159413930
2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine
CID 161329309
methyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate
CID 58423179
4-[(3-chloro-2-fluorophenyl)methylidene]piperidine
CID 102864225
tert-butyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate
CID 58423360
tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate
CID 124636399
3-chloro-2-piperazin-1-ylphenol
CID 84679423
3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde
CID 19094720
2-(2-azaspiro[4.4]nonan-2-yl)-3-chlorobenzaldehyde
CID 114279358
5-[(3-chloro-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 76782327

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol?
The IUPAC name of 3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol (CID 159423681) is 3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol.
What is the SMILES notation for 3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol?
The canonical SMILES for 3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol is O=Cc1cccc(Cl)c1F.O=Cc1cccc(Cl)c1N1CCC(O)CC1.OC1CCNCC1.
What is the InChIKey of 3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol?
The InChIKey is LQBNZEYNMPXOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2.C7H4ClFO.C5H11NO/c13-11-3-1-2-9(8-15)12(11)14-6-4-10(16)5-7-14;8-6-3-1-2-5(4-10)7(6)9;7-5-1-3-6-4-2-5/h1-3,8,10,16H,4-7H2;1-4H;5-7H,1-4H2.
What are the key properties of 3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol?
3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol has a molecular weight of 499.41 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol is sourced from PubChem (CID 159423681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).