(Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one

C14H11F4NO2 — CID 135972056

IUPAC(Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one
SMILESCC(=O)C(/C=N/C1CC1)=C(\O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C14H11F4NO2/c1-6(20)9(5-19-7-2-3-7)14(21)8-4-10(15)12(17)13(18)11(8)16/h4-5,7,21H,2-3H2,1H3/b14-9-,19-5+
InChIKeyDJJNFQFIFZLAFD-ALECXDTRSA-N
MW301.24 g/mol
LogP3.33
Rot. Bonds4

About (Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one

(Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one (PubChem CID 135972056) has the molecular formula C14H11F4NO2 and a molecular weight of 301.24 g/mol. Its IUPAC name is (Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one
PubChem CID135972056
Molecular FormulaC14H11F4NO2
Molecular Weight301.24 g/mol
Exact Mass301.07
IUPAC Name(Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one
SMILESCC(=O)C(/C=N/C1CC1)=C(\O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C14H11F4NO2/c1-6(20)9(5-19-7-2-3-7)14(21)8-4-10(15)12(17)13(18)11(8)16/h4-5,7,21H,2-3H2,1H3/b14-9-,19-5+
InChIKeyDJJNFQFIFZLAFD-ALECXDTRSA-N
XLogP3.33
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one?
The IUPAC name of (Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one (CID 135972056) is (Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one?
The canonical SMILES for (Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one is CC(=O)C(/C=N/C1CC1)=C(\O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of (Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one?
The InChIKey is DJJNFQFIFZLAFD-ALECXDTRSA-N. The full InChI is InChI=1S/C14H11F4NO2/c1-6(20)9(5-19-7-2-3-7)14(21)8-4-10(15)12(17)13(18)11(8)16/h4-5,7,21H,2-3H2,1H3/b14-9-,19-5+.
What are the key properties of (Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one?
(Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one has a molecular weight of 301.24 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(cyclopropyliminomethyl)-4-hydroxy-4-(2,3,4,5-tetrafluorophenyl)but-3-en-2-one is sourced from PubChem (CID 135972056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).