3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde

C12H13F4NO — CID 114067083

IUPAC3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde
SMILESCCCN(CC(F)(F)F)c1c(F)cccc1C=O
InChIInChI=1S/C12H13F4NO/c1-2-6-17(8-12(14,15)16)11-9(7-18)4-3-5-10(11)13/h3-5,7H,2,6,8H2,1H3
InChIKeyZYGAMUHUVSQBTK-UHFFFAOYSA-N
MW263.23 g/mol
LogP3.42
Rot. Bonds5

About 3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde

3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde (PubChem CID 114067083) has the molecular formula C12H13F4NO and a molecular weight of 263.23 g/mol. Its IUPAC name is 3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde
PubChem CID114067083
Molecular FormulaC12H13F4NO
Molecular Weight263.23 g/mol
Exact Mass263.09
IUPAC Name3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde
SMILESCCCN(CC(F)(F)F)c1c(F)cccc1C=O
InChIInChI=1S/C12H13F4NO/c1-2-6-17(8-12(14,15)16)11-9(7-18)4-3-5-10(11)13/h3-5,7H,2,6,8H2,1H3
InChIKeyZYGAMUHUVSQBTK-UHFFFAOYSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 53.42
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

[3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]methanol
CID 114067470
4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde
CID 114844194
1-[2-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]phenyl]ethanone
CID 55010180
(1S)-1-[2-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]phenyl]ethanol
CID 55183941
3-chloro-2-N-propyl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 55011400
3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 112578615
6-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbaldehyde
CID 80638350
3-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzaldehyde
CID 114067025
2-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 79519200
3-(2,6-difluoro-N-propylanilino)propanoic acid
CID 82317826
2-[ethyl(propyl)amino]-5-fluorobenzaldehyde
CID 43312974
2-fluoro-3-propylbenzaldehyde
CID 174795778

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The IUPAC name of 3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde (CID 114067083) is 3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The canonical SMILES for 3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde is CCCN(CC(F)(F)F)c1c(F)cccc1C=O.
What is the InChIKey of 3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The InChIKey is ZYGAMUHUVSQBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO/c1-2-6-17(8-12(14,15)16)11-9(7-18)4-3-5-10(11)13/h3-5,7H,2,6,8H2,1H3.
What are the key properties of 3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde has a molecular weight of 263.23 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde is sourced from PubChem (CID 114067083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).