2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide

C18H14ClF3N4O2 — CID 70695944

IUPAC2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(Oc1ccccc1Cl)C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C18H14ClF3N4O2/c1-11(28-16-5-3-2-4-13(16)19)17(27)25-14-8-12(18(20,21)22)6-7-15(14)26-10-23-9-24-26/h2-11H,1H3,(H,25,27)
InChIKeyRXKWBOUBAIJXIS-UHFFFAOYSA-N
MW410.78 g/mol
LogP4.35
Rot. Bonds5

About 2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide

2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 70695944) has the molecular formula C18H14ClF3N4O2 and a molecular weight of 410.78 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
PubChem CID70695944
Molecular FormulaC18H14ClF3N4O2
Molecular Weight410.78 g/mol
Exact Mass410.08
IUPAC Name2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(Oc1ccccc1Cl)C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C18H14ClF3N4O2/c1-11(28-16-5-3-2-4-13(16)19)17(27)25-14-8-12(18(20,21)22)6-7-15(14)26-10-23-9-24-26/h2-11H,1H3,(H,25,27)
InChIKeyRXKWBOUBAIJXIS-UHFFFAOYSA-N
XLogP4.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide (CID 70695944) is 2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide is CC(Oc1ccccc1Cl)C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1.
What is the InChIKey of 2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is RXKWBOUBAIJXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2/c1-11(28-16-5-3-2-4-13(16)19)17(27)25-14-8-12(18(20,21)22)6-7-15(14)26-10-23-9-24-26/h2-11H,1H3,(H,25,27).
What are the key properties of 2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 410.78 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 70695944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).