2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione

C16H11ClF3NO3 — CID 91899513

IUPAC2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione
SMILESCc1ccc(/N=C/C(C(=O)c2ccco2)C(=O)C(F)(F)F)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/h2-8,11H,1H3/b21-8+
InChIKeyOYFMGFGMRVOLQB-ODCIPOBUSA-N
MW357.72 g/mol
LogP4.57
Rot. Bonds5

About 2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione

2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione (PubChem CID 91899513) has the molecular formula C16H11ClF3NO3 and a molecular weight of 357.72 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione
PubChem CID91899513
Molecular FormulaC16H11ClF3NO3
Molecular Weight357.72 g/mol
Exact Mass357.04
IUPAC Name2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione
SMILESCc1ccc(/N=C/C(C(=O)c2ccco2)C(=O)C(F)(F)F)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/h2-8,11H,1H3/b21-8+
InChIKeyOYFMGFGMRVOLQB-ODCIPOBUSA-N
XLogP4.57
TPSA59.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione (CID 91899513) is 2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione is Cc1ccc(/N=C/C(C(=O)c2ccco2)C(=O)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione?
The InChIKey is OYFMGFGMRVOLQB-ODCIPOBUSA-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/h2-8,11H,1H3/b21-8+.
What are the key properties of 2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione?
2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione has a molecular weight of 357.72 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione is sourced from PubChem (CID 91899513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).