3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde

C9H7F5N2O — CID 133086960

IUPAC3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde
SMILESNCc1c(C=O)ncc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C9H7F5N2O/c10-8(11)7-4(1-15)6(3-17)16-2-5(7)9(12,13)14/h2-3,8H,1,15H2
InChIKeyLNMLAVHJRVKNQZ-UHFFFAOYSA-N
MW254.16 g/mol
LogP2.31
Rot. Bonds3

About 3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde

3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde (PubChem CID 133086960) has the molecular formula C9H7F5N2O and a molecular weight of 254.16 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde
PubChem CID133086960
Molecular FormulaC9H7F5N2O
Molecular Weight254.16 g/mol
Exact Mass254.05
IUPAC Name3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde
SMILESNCc1c(C=O)ncc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C9H7F5N2O/c10-8(11)7-4(1-15)6(3-17)16-2-5(7)9(12,13)14/h2-3,8H,1,15H2
InChIKeyLNMLAVHJRVKNQZ-UHFFFAOYSA-N
XLogP2.31
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde
CID 118829146
3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 134664232
3-(aminomethyl)-4-(difluoromethyl)-5-iodopyridine-2-carbaldehyde
CID 130086932
4-(difluoromethyl)-3-methyl-5-(trifluoromethyl)pyridine-2-carbaldehyde
CID 118846177
3-(difluoromethyl)-4-fluoro-5-(trifluoromethyl)pyridine-2-carbaldehyde
CID 133104109
4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 134668401
[2-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol
CID 118837003
3-(difluoromethyl)-2-formyl-5-(trifluoromethyl)pyridine-4-carbonitrile
CID 118822043
methyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133086982
4-(aminomethyl)-5-(difluoromethyl)-3-hydroxypyridine-2-carbaldehyde
CID 118812276
5-(aminomethyl)-3-(difluoromethyl)-4-fluoropyridine-2-carbaldehyde
CID 130081680
3-amino-5-(bromomethyl)-4-(difluoromethyl)pyridine-2-carbaldehyde
CID 130107224

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde?
The IUPAC name of 3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde (CID 133086960) is 3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde.
What is the SMILES notation for 3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde?
The canonical SMILES for 3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde is NCc1c(C=O)ncc(C(F)(F)F)c1C(F)F.
What is the InChIKey of 3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde?
The InChIKey is LNMLAVHJRVKNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5N2O/c10-8(11)7-4(1-15)6(3-17)16-2-5(7)9(12,13)14/h2-3,8H,1,15H2.
What are the key properties of 3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde?
3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde has a molecular weight of 254.16 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde is sourced from PubChem (CID 133086960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).