4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde

C12H13ClF3NO — CID 114844194

IUPAC4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde
SMILESCCCN(CC(F)(F)F)c1cc(Cl)ccc1C=O
InChIInChI=1S/C12H13ClF3NO/c1-2-5-17(8-12(14,15)16)11-6-10(13)4-3-9(11)7-18/h3-4,6-7H,2,5,8H2,1H3
InChIKeyPXETYAUEWKJHQC-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.93
Rot. Bonds5

About 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde

4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde (PubChem CID 114844194) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde
PubChem CID114844194
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC Name4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde
SMILESCCCN(CC(F)(F)F)c1cc(Cl)ccc1C=O
InChIInChI=1S/C12H13ClF3NO/c1-2-5-17(8-12(14,15)16)11-6-10(13)4-3-9(11)7-18/h3-4,6-7H,2,5,8H2,1H3
InChIKeyPXETYAUEWKJHQC-UHFFFAOYSA-N
XLogP3.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
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-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62492569
2-(2-aminobutyl)-5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 114861073
(E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
CID 114858392
4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde
CID 102994578
3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde
CID 114067083
4-chloro-2-[ethyl(2-ethylbutyl)amino]benzaldehyde
CID 114844073
4-chloro-2-[2-methoxyethyl(methyl)amino]benzaldehyde
CID 114844058
4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane
CID 142834693
2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde
CID 130756589
4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde
CID 114843974
4-chloro-2-[methyl(2-methylpropyl)amino]benzaldehyde
CID 114843930
4-chloro-5-fluoro-2-N-propyl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 114088984

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The IUPAC name of 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde (CID 114844194) is 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde.
What is the SMILES notation for 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The canonical SMILES for 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde is CCCN(CC(F)(F)F)c1cc(Cl)ccc1C=O.
What is the InChIKey of 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The InChIKey is PXETYAUEWKJHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c1-2-5-17(8-12(14,15)16)11-6-10(13)4-3-9(11)7-18/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde has a molecular weight of 279.69 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde is sourced from PubChem (CID 114844194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).