(E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one

C16H11ClF3NO3 — CID 135425042

IUPAC(E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
SMILESCc1ccc(/N=C/C(C(=O)C(F)(F)F)=C(\O)c2ccco2)cc1Cl
InChIInChI=1S/C16H11ClF3NO3/c1-9-4-5-10(7-12(9)17)21-8-11(15(23)16(18,19)20)14(22)13-3-2-6-24-13/h2-8,22H,1H3/b14-11+,21-8+
InChIKeyICTIZTFLDCETNY-BMSCZSRHSA-N
MW357.72 g/mol
LogP5.04
Rot. Bonds4

About (E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one

(E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one (PubChem CID 135425042) has the molecular formula C16H11ClF3NO3 and a molecular weight of 357.72 g/mol. Its IUPAC name is (E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
PubChem CID135425042
Molecular FormulaC16H11ClF3NO3
Molecular Weight357.72 g/mol
Exact Mass357.04
IUPAC Name(E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
SMILESCc1ccc(/N=C/C(C(=O)C(F)(F)F)=C(\O)c2ccco2)cc1Cl
InChIInChI=1S/C16H11ClF3NO3/c1-9-4-5-10(7-12(9)17)21-8-11(15(23)16(18,19)20)14(22)13-3-2-6-24-13/h2-8,22H,1H3/b14-11+,21-8+
InChIKeyICTIZTFLDCETNY-BMSCZSRHSA-N
XLogP5.04
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.72
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
The IUPAC name of (E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one (CID 135425042) is (E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one is Cc1ccc(/N=C/C(C(=O)C(F)(F)F)=C(\O)c2ccco2)cc1Cl.
What is the InChIKey of (E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
The InChIKey is ICTIZTFLDCETNY-BMSCZSRHSA-N. The full InChI is InChI=1S/C16H11ClF3NO3/c1-9-4-5-10(7-12(9)17)21-8-11(15(23)16(18,19)20)14(22)13-3-2-6-24-13/h2-8,22H,1H3/b14-11+,21-8+.
What are the key properties of (E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
(E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one has a molecular weight of 357.72 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 135425042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).