4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde

C12H13F4NO — CID 2326126

IUPAC4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde
SMILESCCN(CC(F)(F)C(F)F)c1ccc(C=O)cc1
InChIInChI=1S/C12H13F4NO/c1-2-17(8-12(15,16)11(13)14)10-5-3-9(7-18)4-6-10/h3-7,11H,2,8H2,1H3
InChIKeyVLCWOBVBVRZXLJ-UHFFFAOYSA-N
MW263.23 g/mol
LogP3.23
Rot. Bonds6

About 4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde

4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde (PubChem CID 2326126) has the molecular formula C12H13F4NO and a molecular weight of 263.23 g/mol. Its IUPAC name is 4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde.

Molecular Properties

Compound Name4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde
PubChem CID2326126
Molecular FormulaC12H13F4NO
Molecular Weight263.23 g/mol
Exact Mass263.09
IUPAC Name4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde
SMILESCCN(CC(F)(F)C(F)F)c1ccc(C=O)cc1
InChIInChI=1S/C12H13F4NO/c1-2-17(8-12(15,16)11(13)14)10-5-3-9(7-18)4-6-10/h3-7,11H,2,8H2,1H3
InChIKeyVLCWOBVBVRZXLJ-UHFFFAOYSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde?
The IUPAC name of 4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde (CID 2326126) is 4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde.
What is the SMILES notation for 4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde?
The canonical SMILES for 4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde is CCN(CC(F)(F)C(F)F)c1ccc(C=O)cc1.
What is the InChIKey of 4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde?
The InChIKey is VLCWOBVBVRZXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO/c1-2-17(8-12(15,16)11(13)14)10-5-3-9(7-18)4-6-10/h3-7,11H,2,8H2,1H3.
What are the key properties of 4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde?
4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde has a molecular weight of 263.23 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2,2,3,3-tetrafluoropropyl)amino]benzaldehyde is sourced from PubChem (CID 2326126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).