(Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

C9H5ClF3NO2 — CID 25258346

IUPAC(Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H5ClF3NO2/c10-8-3-5(1-2-14-8)6(15)4-7(16)9(11,12)13/h1-4,15H/b6-4-
InChIKeySKEUEUIYQXPWER-XQRVVYSFSA-N
MW251.59 g/mol
LogP2.77
Rot. Bonds2

About (Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

(Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (PubChem CID 25258346) has the molecular formula C9H5ClF3NO2 and a molecular weight of 251.59 g/mol. Its IUPAC name is (Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
PubChem CID25258346
Molecular FormulaC9H5ClF3NO2
Molecular Weight251.59 g/mol
Exact Mass251.00
IUPAC Name(Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H5ClF3NO2/c10-8-3-5(1-2-14-8)6(15)4-7(16)9(11,12)13/h1-4,15H/b6-4-
InChIKeySKEUEUIYQXPWER-XQRVVYSFSA-N
XLogP2.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.59
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 7147483
1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one
CID 781038
(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 26596819
1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one
CID 24723731
(Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one
CID 6917131
(Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one
CID 5347929
(2-chloro-4-pyridinyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107288234
1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one
CID 67503108
(Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 135205884
(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 40572669
(2-chloro-4-pyridinyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102752678
2-chloro-N-(4-fluorophenyl)-N-methylpyridine-4-carboxamide
CID 61061331

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (CID 25258346) is (Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is O=C(/C=C(\O)c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of (Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The InChIKey is SKEUEUIYQXPWER-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H5ClF3NO2/c10-8-3-5(1-2-14-8)6(15)4-7(16)9(11,12)13/h1-4,15H/b6-4-.
What are the key properties of (Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
(Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one has a molecular weight of 251.59 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 25258346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).