4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide

C18H15ClFNO2 — CID 67922438

IUPAC4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide
SMILESCCN(C(=O)C#CCOc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C18H15ClFNO2/c1-2-21(15-7-4-3-5-8-15)18(22)9-6-12-23-17-11-10-14(20)13-16(17)19/h3-5,7-8,10-11,13H,2,12H2,1H3
InChIKeyAOPQCPDBSWXOLX-UHFFFAOYSA-N
MW331.77 g/mol
LogP3.91
Rot. Bonds4

About 4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide

4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide (PubChem CID 67922438) has the molecular formula C18H15ClFNO2 and a molecular weight of 331.77 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide
PubChem CID67922438
Molecular FormulaC18H15ClFNO2
Molecular Weight331.77 g/mol
Exact Mass331.08
IUPAC Name4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide
SMILESCCN(C(=O)C#CCOc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C18H15ClFNO2/c1-2-21(15-7-4-3-5-8-15)18(22)9-6-12-23-17-11-10-14(20)13-16(17)19/h3-5,7-8,10-11,13H,2,12H2,1H3
InChIKeyAOPQCPDBSWXOLX-UHFFFAOYSA-N
XLogP3.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide?
The IUPAC name of 4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide (CID 67922438) is 4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide.
What is the SMILES notation for 4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide?
The canonical SMILES for 4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide is CCN(C(=O)C#CCOc1ccc(F)cc1Cl)c1ccccc1.
What is the InChIKey of 4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide?
The InChIKey is AOPQCPDBSWXOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO2/c1-2-21(15-7-4-3-5-8-15)18(22)9-6-12-23-17-11-10-14(20)13-16(17)19/h3-5,7-8,10-11,13H,2,12H2,1H3.
What are the key properties of 4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide?
4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide has a molecular weight of 331.77 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide is sourced from PubChem (CID 67922438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).