4-[amino(difluoro)methyl]benzaldehyde

C8H7F2NO — CID 90101220

IUPAC4-[amino(difluoro)methyl]benzaldehyde
SMILESNC(F)(F)c1ccc(C=O)cc1
InChIInChI=1S/C8H7F2NO/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H,11H2
InChIKeyVUNCNUQGKYDZIH-UHFFFAOYSA-N
MW171.15 g/mol
LogP1.51
Rot. Bonds2

About 4-[amino(difluoro)methyl]benzaldehyde

4-[amino(difluoro)methyl]benzaldehyde (PubChem CID 90101220) has the molecular formula C8H7F2NO and a molecular weight of 171.15 g/mol. Its IUPAC name is 4-[amino(difluoro)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[amino(difluoro)methyl]benzaldehyde
PubChem CID90101220
Molecular FormulaC8H7F2NO
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name4-[amino(difluoro)methyl]benzaldehyde
SMILESNC(F)(F)c1ccc(C=O)cc1
InChIInChI=1S/C8H7F2NO/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H,11H2
InChIKeyVUNCNUQGKYDZIH-UHFFFAOYSA-N
XLogP1.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[amino(difluoro)methyl]benzaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 53329765
4-(1,1-difluoroprop-2-enyl)benzaldehyde
CID 125492503
4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde
CID 131123262
4-(1,1-diaminopropyl)benzaldehyde
CID 163938145
4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]benzaldehyde
CID 129101740
4-(1,1,1,2,3,3-hexafluoropropan-2-yl)benzaldehyde
CID 175229696
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde
CID 46173586
4-(1-fluoro-2-methylpropan-2-yl)benzaldehyde
CID 105438723
benzene;terephthalaldehyde
CID 163498156
4-(2-aminopent-4-en-2-yl)benzaldehyde
CID 145484483
4-aminobenzaldehyde
CID 174906134
4-[2-fluoro-5-(trifluoromethyl)phenyl]benzaldehyde
CID 83810230

Frequently Asked Questions

What is the IUPAC name of 4-[amino(difluoro)methyl]benzaldehyde?
The IUPAC name of 4-[amino(difluoro)methyl]benzaldehyde (CID 90101220) is 4-[amino(difluoro)methyl]benzaldehyde.
What is the SMILES notation for 4-[amino(difluoro)methyl]benzaldehyde?
The canonical SMILES for 4-[amino(difluoro)methyl]benzaldehyde is NC(F)(F)c1ccc(C=O)cc1.
What is the InChIKey of 4-[amino(difluoro)methyl]benzaldehyde?
The InChIKey is VUNCNUQGKYDZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H,11H2.
What are the key properties of 4-[amino(difluoro)methyl]benzaldehyde?
4-[amino(difluoro)methyl]benzaldehyde has a molecular weight of 171.15 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(difluoro)methyl]benzaldehyde is sourced from PubChem (CID 90101220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).