3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal

C9H6F3NO — CID 169459394

IUPAC3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal
SMILESO=CC=Cc1cnccc1C(F)(F)F
InChIInChI=1S/C9H6F3NO/c10-9(11,12)8-3-4-13-6-7(8)2-1-5-14/h1-6H
InChIKeyVDEGVMKWKXYEJU-UHFFFAOYSA-N
MW201.15 g/mol
LogP2.31
Rot. Bonds2

About 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal

3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal (PubChem CID 169459394) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal
PubChem CID169459394
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal
SMILESO=CC=Cc1cnccc1C(F)(F)F
InChIInChI=1S/C9H6F3NO/c10-9(11,12)8-3-4-13-6-7(8)2-1-5-14/h1-6H
InChIKeyVDEGVMKWKXYEJU-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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Related Compounds

3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 169460692
3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)pyridine
CID 169475829
4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enoic acid
CID 170483925
[4-(trifluoromethyl)-3-pyridinyl]methanimine
CID 142976342
3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal
CID 169459602
3-(3-ethyl-4-pyridinyl)prop-2-enal
CID 141477371
2-amino-1,3-thiazole-5-carbaldehyde;4-(trifluoromethyl)pyridine-3-carbaldehyde
CID 158864957
3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal
CID 169459390
benzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate
CID 170494425
4-[4-(trifluoromethyl)-3-pyridinyl]benzaldehyde
CID 102708678
4-(trifluoromethyl)pyridin-3-ol
CID 25210497
bis[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 151901684

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
The IUPAC name of 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal (CID 169459394) is 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal.
What is the SMILES notation for 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
The canonical SMILES for 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal is O=CC=Cc1cnccc1C(F)(F)F.
What is the InChIKey of 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
The InChIKey is VDEGVMKWKXYEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c10-9(11,12)8-3-4-13-6-7(8)2-1-5-14/h1-6H.
What are the key properties of 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
3-[4-(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-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal is sourced from PubChem (CID 169459394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).