3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal

C9H6F3NO — CID 169459390

IUPAC3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal
SMILESO=CC=Cc1cccnc1C(F)(F)F
InChIInChI=1S/C9H6F3NO/c10-9(11,12)8-7(4-2-6-14)3-1-5-13-8/h1-6H
InChIKeyGLOMAYNKIBQFBQ-UHFFFAOYSA-N
MW201.15 g/mol
LogP2.31
Rot. Bonds2

About 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal

3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal (PubChem CID 169459390) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal
PubChem CID169459390
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal
SMILESO=CC=Cc1cccnc1C(F)(F)F
InChIInChI=1S/C9H6F3NO/c10-9(11,12)8-7(4-2-6-14)3-1-5-13-8/h1-6H
InChIKeyGLOMAYNKIBQFBQ-UHFFFAOYSA-N
XLogP2.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
The IUPAC name of 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal (CID 169459390) is 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal.
What is the SMILES notation for 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
The canonical SMILES for 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal is O=CC=Cc1cccnc1C(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
The InChIKey is GLOMAYNKIBQFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c10-9(11,12)8-7(4-2-6-14)3-1-5-13-8/h1-6H.
What are the key properties of 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal has a molecular weight of 201.15 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal is sourced from PubChem (CID 169459390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).