2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide

C13H14ClFN4O2 — CID 166225166

IUPAC2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide
SMILESCC(Cn1cnnc1)NC(=O)C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H14ClFN4O2/c1-8(5-19-6-16-17-7-19)18-13(21)12(20)10-3-2-9(14)4-11(10)15/h2-4,6-8,12,20H,5H2,1H3,(H,18,21)
InChIKeyORUBYHJFJMDLNW-UHFFFAOYSA-N
MW312.73 g/mol
LogP1.31
Rot. Bonds5

About 2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide

2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide (PubChem CID 166225166) has the molecular formula C13H14ClFN4O2 and a molecular weight of 312.73 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide
PubChem CID166225166
Molecular FormulaC13H14ClFN4O2
Molecular Weight312.73 g/mol
Exact Mass312.08
IUPAC Name2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide
SMILESCC(Cn1cnnc1)NC(=O)C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H14ClFN4O2/c1-8(5-19-6-16-17-7-19)18-13(21)12(20)10-3-2-9(14)4-11(10)15/h2-4,6-8,12,20H,5H2,1H3,(H,18,21)
InChIKeyORUBYHJFJMDLNW-UHFFFAOYSA-N
XLogP1.31
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide (CID 166225166) is 2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide is CC(Cn1cnnc1)NC(=O)C(O)c1ccc(Cl)cc1F.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide?
The InChIKey is ORUBYHJFJMDLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O2/c1-8(5-19-6-16-17-7-19)18-13(21)12(20)10-3-2-9(14)4-11(10)15/h2-4,6-8,12,20H,5H2,1H3,(H,18,21).
What are the key properties of 2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide?
2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide has a molecular weight of 312.73 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide is sourced from PubChem (CID 166225166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).