3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde

C12H13F3N2O — CID 164663662

IUPAC3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde
SMILESNc1nc(C(F)(F)F)c2c(c1C=O)CCCCC2
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)10-8-5-3-1-2-4-7(8)9(6-18)11(16)17-10/h6H,1-5H2,(H2,16,17)
InChIKeyPYZBYFNGVGSGJD-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.76
Rot. Bonds1

About 3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde

3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde (PubChem CID 164663662) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde
PubChem CID164663662
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde
SMILESNc1nc(C(F)(F)F)c2c(c1C=O)CCCCC2
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)10-8-5-3-1-2-4-7(8)9(6-18)11(16)17-10/h6H,1-5H2,(H2,16,17)
InChIKeyPYZBYFNGVGSGJD-UHFFFAOYSA-N
XLogP2.76
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.76
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

2-Amino-6-(trifluoromethyl)pyridine-3-carbaldehyde
CID 11600820
2-Amino-3-carboxamido-4-trifluoromethyl-6-phenylpyridine
CID 14687895
2-Amino-6-phenylpyridine-3-carbaldehyde
CID 12211215
2-Amino-4,6-dimethylpyridine-3-carbaldehyde
CID 12366609
2-Amino-4-(4-fluorophenyl)-5-methyl-6-propan-2-ylpyridine-3-carbaldehyde
CID 59788810
5,7-dimethyl-2-(trifluoromethyl)-3H-1,8-naphthyridin-4-one
CID 67908085
2-Amino-4-(4-fluorophenyl)-6-propan-2-ylpyridine-3,5-dicarbaldehyde
CID 89245668
Ethane;[3-formyl-6-(trifluoromethyl)-2-pyridinyl]azanide;rubidium(1+)
CID 143617680
2-Amino-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 153756283
6-Amino-2-(2,5-difluorophenyl)pyridine-3-carbaldehyde
CID 153756286
6-Amino-2-(4-fluorophenyl)pyridine-3-carbaldehyde
CID 153789688
6-Amino-2-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 154489385

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde?
The IUPAC name of 3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde (CID 164663662) is 3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde?
The canonical SMILES for 3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde is Nc1nc(C(F)(F)F)c2c(c1C=O)CCCCC2.
What is the InChIKey of 3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde?
The InChIKey is PYZBYFNGVGSGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c13-12(14,15)10-8-5-3-1-2-4-7(8)9(6-18)11(16)17-10/h6H,1-5H2,(H2,16,17).
What are the key properties of 3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde?
3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde has a molecular weight of 258.24 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbaldehyde is sourced from PubChem (CID 164663662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).