[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate

C20H11ClF6N2O3 — CID 2740969

IUPAC[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate
SMILESNC(=NOC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H11ClF6N2O3/c21-13-6-4-10(5-7-13)15-9-14(16(31-15)20(25,26)27)18(30)32-29-17(28)11-2-1-3-12(8-11)19(22,23)24/h1-9H,(H2,28,29)
InChIKeyKIJNYGQOSTZQCS-UHFFFAOYSA-N
MW476.76 g/mol
LogP6.11
Rot. Bonds4

About [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate

[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate (PubChem CID 2740969) has the molecular formula C20H11ClF6N2O3 and a molecular weight of 476.76 g/mol. Its IUPAC name is [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate.

Molecular Properties

Compound Name[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate
PubChem CID2740969
Molecular FormulaC20H11ClF6N2O3
Molecular Weight476.76 g/mol
Exact Mass476.04
IUPAC Name[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate
SMILESNC(=NOC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H11ClF6N2O3/c21-13-6-4-10(5-7-13)15-9-14(16(31-15)20(25,26)27)18(30)32-29-17(28)11-2-1-3-12(8-11)19(22,23)24/h1-9H,(H2,28,29)
InChIKeyKIJNYGQOSTZQCS-UHFFFAOYSA-N
XLogP6.11
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.76
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate?
The IUPAC name of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate (CID 2740969) is [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate.
What is the SMILES notation for [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate?
The canonical SMILES for [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate is NC(=NOC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate?
The InChIKey is KIJNYGQOSTZQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF6N2O3/c21-13-6-4-10(5-7-13)15-9-14(16(31-15)20(25,26)27)18(30)32-29-17(28)11-2-1-3-12(8-11)19(22,23)24/h1-9H,(H2,28,29).
What are the key properties of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate?
[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate has a molecular weight of 476.76 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate is sourced from PubChem (CID 2740969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).