5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde

C13H13ClF3NO — CID 114844393

IUPAC5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde
SMILESO=Cc1cc(Cl)ccc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H13ClF3NO/c14-11-1-2-12(9(7-11)8-19)18-5-3-10(4-6-18)13(15,16)17/h1-2,7-8,10H,3-6H2
InChIKeyFGWDVTJPJVUGOO-UHFFFAOYSA-N
MW291.70 g/mol
LogP3.93
Rot. Bonds2

About 5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde

5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde (PubChem CID 114844393) has the molecular formula C13H13ClF3NO and a molecular weight of 291.70 g/mol. Its IUPAC name is 5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde
PubChem CID114844393
Molecular FormulaC13H13ClF3NO
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC Name5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde
SMILESO=Cc1cc(Cl)ccc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H13ClF3NO/c14-11-1-2-12(9(7-11)8-19)18-5-3-10(4-6-18)13(15,16)17/h1-2,7-8,10H,3-6H2
InChIKeyFGWDVTJPJVUGOO-UHFFFAOYSA-N
XLogP3.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde
CID 114844105
5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
CID 114843841
5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde
CID 114844366
(E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one
CID 110208627
5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde
CID 114844362
5-chloro-2-(4,4-diethylpiperidin-1-yl)benzaldehyde
CID 114844295
5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde
CID 114844443
(1S)-1-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]ethanol
CID 79010590
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chlorobenzaldehyde
CID 114844437
4-chloro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-amine
CID 79033428
4-chloro-2-(4-ethoxypiperidin-1-yl)benzaldehyde
CID 114844014
5-chloro-2-(2-methylazepan-1-yl)benzaldehyde
CID 114844359

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde?
The IUPAC name of 5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde (CID 114844393) is 5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde.
What is the SMILES notation for 5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde?
The canonical SMILES for 5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde is O=Cc1cc(Cl)ccc1N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde?
The InChIKey is FGWDVTJPJVUGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO/c14-11-1-2-12(9(7-11)8-19)18-5-3-10(4-6-18)13(15,16)17/h1-2,7-8,10H,3-6H2.
What are the key properties of 5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde?
5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde has a molecular weight of 291.70 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde is sourced from PubChem (CID 114844393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).