4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one

C10H7ClF3NO2 — CID 7075350

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one
SMILESCC(=O)C=C(O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H7ClF3NO2/c1-5(16)2-8(17)9-7(11)3-6(4-15-9)10(12,13)14/h2-4,17H,1H3
InChIKeyNGLZEAZWXAIXGL-UHFFFAOYSA-N
MW265.62 g/mol
LogP3.24
Rot. Bonds2

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one (PubChem CID 7075350) has the molecular formula C10H7ClF3NO2 and a molecular weight of 265.62 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one
PubChem CID7075350
Molecular FormulaC10H7ClF3NO2
Molecular Weight265.62 g/mol
Exact Mass265.01
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one
SMILESCC(=O)C=C(O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H7ClF3NO2/c1-5(16)2-8(17)9-7(11)3-6(4-15-9)10(12,13)14/h2-4,17H,1H3
InChIKeyNGLZEAZWXAIXGL-UHFFFAOYSA-N
XLogP3.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.62
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 103596049
3-chloro-N-[3-chloro-2-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 2779745
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 81231058
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione
CID 54452262
3-chloro-N-[(2-methyltriazol-4-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 138023481
3-chloro-2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethenyl]-5-(trifluoromethyl)pyridine
CID 53396566
[3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate
CID 162549210
3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 47496767

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one (CID 7075350) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one is CC(=O)C=C(O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one?
The InChIKey is NGLZEAZWXAIXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO2/c1-5(16)2-8(17)9-7(11)3-6(4-15-9)10(12,13)14/h2-4,17H,1H3.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one has a molecular weight of 265.62 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 7075350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).