2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide

C21H16ClF3N2O3 — CID 27877847

IUPAC2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)N/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H16ClF3N2O3/c1-13-9-16(22)5-7-18(13)29-12-20(28)27-26-11-17-6-8-19(30-17)14-3-2-4-15(10-14)21(23,24)25/h2-11H,12H2,1H3,(H,27,28)/b26-11-
InChIKeyITBJEVINFXTGOB-RAWMCFOBSA-N
MW436.82 g/mol
LogP5.46
Rot. Bonds6

About 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide

2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide (PubChem CID 27877847) has the molecular formula C21H16ClF3N2O3 and a molecular weight of 436.82 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
PubChem CID27877847
Molecular FormulaC21H16ClF3N2O3
Molecular Weight436.82 g/mol
Exact Mass436.08
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)N/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H16ClF3N2O3/c1-13-9-16(22)5-7-18(13)29-12-20(28)27-26-11-17-6-8-19(30-17)14-3-2-4-15(10-14)21(23,24)25/h2-11H,12H2,1H3,(H,27,28)/b26-11-
InChIKeyITBJEVINFXTGOB-RAWMCFOBSA-N
XLogP5.46
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.82
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide (CID 27877847) is 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide is Cc1cc(Cl)ccc1OCC(=O)N/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
The InChIKey is ITBJEVINFXTGOB-RAWMCFOBSA-N. The full InChI is InChI=1S/C21H16ClF3N2O3/c1-13-9-16(22)5-7-18(13)29-12-20(28)27-26-11-17-6-8-19(30-17)14-3-2-4-15(10-14)21(23,24)25/h2-11H,12H2,1H3,(H,27,28)/b26-11-.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide has a molecular weight of 436.82 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 27877847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).