3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde

C7H6F3NO — CID 123230311

IUPAC3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde
SMILESO=CC1=CC(C(F)(F)F)CN=C1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)6-1-5(4-12)2-11-3-6/h1-2,4,6H,3H2
InChIKeyKHRHRYFIFJEVLY-UHFFFAOYSA-N
MW177.12 g/mol
LogP1.37
Rot. Bonds1

About 3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde

3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde (PubChem CID 123230311) has the molecular formula C7H6F3NO and a molecular weight of 177.12 g/mol. Its IUPAC name is 3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde.

Molecular Properties

Compound Name3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde
PubChem CID123230311
Molecular FormulaC7H6F3NO
Molecular Weight177.12 g/mol
Exact Mass177.04
IUPAC Name3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde
SMILESO=CC1=CC(C(F)(F)F)CN=C1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)6-1-5(4-12)2-11-3-6/h1-2,4,6H,3H2
InChIKeyKHRHRYFIFJEVLY-UHFFFAOYSA-N
XLogP1.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.12
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde?
The IUPAC name of 3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde (CID 123230311) is 3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde.
What is the SMILES notation for 3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde?
The canonical SMILES for 3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde is O=CC1=CC(C(F)(F)F)CN=C1.
What is the InChIKey of 3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde?
The InChIKey is KHRHRYFIFJEVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO/c8-7(9,10)6-1-5(4-12)2-11-3-6/h1-2,4,6H,3H2.
What are the key properties of 3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde?
3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde has a molecular weight of 177.12 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-2,3-dihydropyridine-5-carbaldehyde is sourced from PubChem (CID 123230311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).