(Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one

C12H11F5NO3P — CID 167219804

IUPAC(Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one
SMILESCOO/C(C)=C(\C(C)=O)c1c(F)c(F)nc(C(F)(F)F)c1P
InChIInChI=1S/C12H11F5NO3P/c1-4(19)6(5(2)21-20-3)7-8(13)11(14)18-10(9(7)22)12(15,16)17/h22H2,1-3H3/b6-5+
InChIKeyXZCMYCXSLAZMLR-AATRIKPKSA-N
MW343.19 g/mol
LogP2.78
Rot. Bonds4

About (Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one

(Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one (PubChem CID 167219804) has the molecular formula C12H11F5NO3P and a molecular weight of 343.19 g/mol. Its IUPAC name is (Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one
PubChem CID167219804
Molecular FormulaC12H11F5NO3P
Molecular Weight343.19 g/mol
Exact Mass343.04
IUPAC Name(Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one
SMILESCOO/C(C)=C(\C(C)=O)c1c(F)c(F)nc(C(F)(F)F)c1P
InChIInChI=1S/C12H11F5NO3P/c1-4(19)6(5(2)21-20-3)7-8(13)11(14)18-10(9(7)22)12(15,16)17/h22H2,1-3H3/b6-5+
InChIKeyXZCMYCXSLAZMLR-AATRIKPKSA-N
XLogP2.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxy-3-(2,3,5,6-tetrafluoro-4-pyridinyl)pent-3-en-2-one
CID 169008965
5,6-difluoro-2-methoxypyridine-3,4-dicarboxylic acid
CID 23233931
2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 174091113
(2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 168854519
6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 178173665
methyl 2-[3-fluoro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 134664855
[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] hydrogen carbonate
CID 87241004
potassium trifluoromethylsulfonyl-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]azanide
CID 155632473
1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethanone
CID 136628480
methyl 2,4-bis(trifluoromethyl)-6-trimethylsilyloxypyridine-3-carboxylate
CID 10406262
methyl 3-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134677123
methyl 2-ethyl-6-fluoro-4-methoxy-5-(trifluoromethyl)pyridine-3-carboxylate
CID 178173662

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one?
The IUPAC name of (Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one (CID 167219804) is (Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one.
What is the SMILES notation for (Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one?
The canonical SMILES for (Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one is COO/C(C)=C(\C(C)=O)c1c(F)c(F)nc(C(F)(F)F)c1P.
What is the InChIKey of (Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one?
The InChIKey is XZCMYCXSLAZMLR-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11F5NO3P/c1-4(19)6(5(2)21-20-3)7-8(13)11(14)18-10(9(7)22)12(15,16)17/h22H2,1-3H3/b6-5+.
What are the key properties of (Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one?
(Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one has a molecular weight of 343.19 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2,3-difluoro-5-phosphanyl-6-(trifluoromethyl)-4-pyridinyl]-4-methylperoxypent-3-en-2-one is sourced from PubChem (CID 167219804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).