4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde

C15H16F3NO2 — CID 114411167

IUPAC4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde
SMILESCOCC1=CCN(c2ccc(C=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H16F3NO2/c1-21-10-11-4-6-19(7-5-11)14-3-2-12(9-20)8-13(14)15(16,17)18/h2-4,8-9H,5-7,10H2,1H3
InChIKeySJVCZMDPABXEHN-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.30
Rot. Bonds4

About 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde

4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde (PubChem CID 114411167) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde
PubChem CID114411167
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde
SMILESCOCC1=CCN(c2ccc(C=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H16F3NO2/c1-21-10-11-4-6-19(7-5-11)14-3-2-12(9-20)8-13(14)15(16,17)18/h2-4,8-9H,5-7,10H2,1H3
InChIKeySJVCZMDPABXEHN-UHFFFAOYSA-N
XLogP3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde (CID 114411167) is 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde is COCC1=CCN(c2ccc(C=O)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde?
The InChIKey is SJVCZMDPABXEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-21-10-11-4-6-19(7-5-11)14-3-2-12(9-20)8-13(14)15(16,17)18/h2-4,8-9H,5-7,10H2,1H3.
What are the key properties of 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde?
4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde has a molecular weight of 299.29 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 114411167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).