3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal

C9H7F3N2O — CID 169459565

IUPAC3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal
SMILESNc1ncc(C=CC=O)cc1C(F)(F)F
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)7-4-6(2-1-3-15)5-14-8(7)13/h1-5H,(H2,13,14)
InChIKeyKTKNDPWLUYBAJA-UHFFFAOYSA-N
MW216.16 g/mol
LogP1.89
Rot. Bonds2

About 3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal

3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal (PubChem CID 169459565) has the molecular formula C9H7F3N2O and a molecular weight of 216.16 g/mol. Its IUPAC name is 3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal.

Molecular Properties

Compound Name3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal
PubChem CID169459565
Molecular FormulaC9H7F3N2O
Molecular Weight216.16 g/mol
Exact Mass216.05
IUPAC Name3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal
SMILESNc1ncc(C=CC=O)cc1C(F)(F)F
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)7-4-6(2-1-3-15)5-14-8(7)13/h1-5H,(H2,13,14)
InChIKeyKTKNDPWLUYBAJA-UHFFFAOYSA-N
XLogP1.89
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-ol
CID 169453823
5-(4-azidobut-1-enyl)-3-(trifluoromethyl)pyridin-2-amine
CID 170485854
3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal
CID 169459475
5-(bromomethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 123704629
benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169472204
3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal
CID 169459602
methoxymethane;6-methyl-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 142549771
3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-yn-1-ol
CID 169485449
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal
CID 169459394
6-amino-5-fluoropyridine-3-carbaldehyde
CID 131028659
6-amino-5-[4-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 87405942
5-amino-3-(trifluoromethyl)pyridine-2-carbaldehyde;hydrochloride
CID 146174185

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
The IUPAC name of 3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal (CID 169459565) is 3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal.
What is the SMILES notation for 3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
The canonical SMILES for 3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal is Nc1ncc(C=CC=O)cc1C(F)(F)F.
What is the InChIKey of 3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
The InChIKey is KTKNDPWLUYBAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O/c10-9(11,12)7-4-6(2-1-3-15)5-14-8(7)13/h1-5H,(H2,13,14).
What are the key properties of 3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal has a molecular weight of 216.16 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal is sourced from PubChem (CID 169459565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).