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

C10H8F3NO2 — CID 169459857

IUPAC3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal
SMILESCOc1ncc(C(F)(F)F)cc1C=CC=O
InChIInChI=1S/C10H8F3NO2/c1-16-9-7(3-2-4-15)5-8(6-14-9)10(11,12)13/h2-6H,1H3
InChIKeyUKLHXKMOPXPLEN-UHFFFAOYSA-N
MW231.17 g/mol
LogP2.32
Rot. Bonds3

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

3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal (PubChem CID 169459857) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal.

Molecular Properties

Compound Name3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal
PubChem CID169459857
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal
SMILESCOc1ncc(C(F)(F)F)cc1C=CC=O
InChIInChI=1S/C10H8F3NO2/c1-16-9-7(3-2-4-15)5-8(6-14-9)10(11,12)13/h2-6H,1H3
InChIKeyUKLHXKMOPXPLEN-UHFFFAOYSA-N
XLogP2.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.32
H-Bond Donors ≤ 50
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-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-ol
CID 169454116
1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53423580
3-(2-methoxy-3-pyridinyl)prop-2-enal
CID 169458903
3-chloro-2-methoxy-5-(trifluoromethyl)pyridine;molecular hydrogen
CID 161307255
2-(4-methoxyphenyl)-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 172913849
tert-butyl N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155729088
3-ethenyl-2-methyl-5-(trifluoromethyl)pyridine
CID 154542666
2-bromo-N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 535995
2-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 172913846
methyl 3-(5-fluoro-2-methoxy-3-pyridinyl)prop-2-enoate
CID 169479055
2-methoxy-3-(trifluoromethyl)pyridine-4-carbaldehyde
CID 118704417
2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile
CID 171871161

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
The IUPAC name of 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal (CID 169459857) is 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal.
What is the SMILES notation for 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
The canonical SMILES for 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal is COc1ncc(C(F)(F)F)cc1C=CC=O.
What is the InChIKey of 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
The InChIKey is UKLHXKMOPXPLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c1-16-9-7(3-2-4-15)5-8(6-14-9)10(11,12)13/h2-6H,1H3.
What are the key properties of 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal?
3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal has a molecular weight of 231.17 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal is sourced from PubChem (CID 169459857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).