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

C15H9ClF3NO3 — CID 135496697

IUPAC3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
SMILESO=C(C(/C=N/c1ccc(Cl)cc1)=C(O)c1ccco1)C(F)(F)F
InChIInChI=1S/C15H9ClF3NO3/c16-9-3-5-10(6-4-9)20-8-11(14(22)15(17,18)19)13(21)12-2-1-7-23-12/h1-8,21H/b13-11?,20-8+
InChIKeyIZBHXGRNLNHKCH-PSHSSVKISA-N
MW343.69 g/mol
LogP4.74
Rot. Bonds4

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

3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one (PubChem CID 135496697) has the molecular formula C15H9ClF3NO3 and a molecular weight of 343.69 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
PubChem CID135496697
Molecular FormulaC15H9ClF3NO3
Molecular Weight343.69 g/mol
Exact Mass343.02
IUPAC Name3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
SMILESO=C(C(/C=N/c1ccc(Cl)cc1)=C(O)c1ccco1)C(F)(F)F
InChIInChI=1S/C15H9ClF3NO3/c16-9-3-5-10(6-4-9)20-8-11(14(22)15(17,18)19)13(21)12-2-1-7-23-12/h1-8,21H/b13-11?,20-8+
InChIKeyIZBHXGRNLNHKCH-PSHSSVKISA-N
XLogP4.74
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.69
LogP ≤ 54.74
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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Related Compounds

1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one
CID 135481196
(Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one
CID 135450480
(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135482711
1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
CID 135538266
2-[(4-chlorophenyl)diazenyl]-1-(furan-2-yl)-3-hydroxyprop-2-en-1-one
CID 135481966
2-(4-chlorophenyl)-1-(furan-2-yl)ethanone
CID 11096153
3-(4-chlorophenyl)-1-(furan-2-yl)propan-1-one
CID 175418899
ethyl [N-(4-chlorophenyl)-C-[1-(furan-2-yl)-2-methyl-1-oxopropan-2-yl]carbonimidoyl]selanylformate
CID 102415554
(NZ)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethylidene]hydroxylamine
CID 11298289
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931
4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one
CID 74687556
furan-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 157143973

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
The IUPAC name of 3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one (CID 135496697) is 3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one is O=C(C(/C=N/c1ccc(Cl)cc1)=C(O)c1ccco1)C(F)(F)F.
What is the InChIKey of 3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
The InChIKey is IZBHXGRNLNHKCH-PSHSSVKISA-N. The full InChI is InChI=1S/C15H9ClF3NO3/c16-9-3-5-10(6-4-9)20-8-11(14(22)15(17,18)19)13(21)12-2-1-7-23-12/h1-8,21H/b13-11?,20-8+.
What are the key properties of 3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one has a molecular weight of 343.69 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 135496697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).