4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde

C13H11ClF3NO — CID 114844593

IUPAC4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
SMILESO=Cc1ccc(Cl)cc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H11ClF3NO/c14-11-2-1-9(8-19)12(7-11)18-5-3-10(4-6-18)13(15,16)17/h1-3,7-8H,4-6H2
InChIKeyMMVZXGVVHFXZFL-UHFFFAOYSA-N
MW289.68 g/mol
LogP3.85
Rot. Bonds2

About 4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde

4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde (PubChem CID 114844593) has the molecular formula C13H11ClF3NO and a molecular weight of 289.68 g/mol. Its IUPAC name is 4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
PubChem CID114844593
Molecular FormulaC13H11ClF3NO
Molecular Weight289.68 g/mol
Exact Mass289.05
IUPAC Name4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
SMILESO=Cc1ccc(Cl)cc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H11ClF3NO/c14-11-2-1-9(8-19)12(7-11)18-5-3-10(4-6-18)13(15,16)17/h1-3,7-8H,4-6H2
InChIKeyMMVZXGVVHFXZFL-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
CID 114490275
4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde
CID 114843862
[3-fluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
CID 114489481
4-chloro-2-(4-propylpiperazin-1-yl)benzaldehyde
CID 114843885
1-[3-fluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanol
CID 114490352
1-[3-fluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
CID 114490086
4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde
CID 114844419
4-chloro-2-(3-hydroxyazetidin-1-yl)benzaldehyde
CID 130906304
2-(8-azaspiro[4.5]decan-8-yl)-4-chlorobenzaldehyde
CID 114844297
[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol
CID 114490347
5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
CID 115770303
4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde
CID 114844265

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde?
The IUPAC name of 4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde (CID 114844593) is 4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde.
What is the SMILES notation for 4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde?
The canonical SMILES for 4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde is O=Cc1ccc(Cl)cc1N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde?
The InChIKey is MMVZXGVVHFXZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO/c14-11-2-1-9(8-19)12(7-11)18-5-3-10(4-6-18)13(15,16)17/h1-3,7-8H,4-6H2.
What are the key properties of 4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde?
4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde has a molecular weight of 289.68 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde is sourced from PubChem (CID 114844593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).