2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide

C18H16ClFN4O3 — CID 139226426

IUPAC2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cc(-n2nnc3ccccc3c2=O)c(F)cc1Cl
InChIInChI=1S/C18H16ClFN4O3/c1-10(2)21-17(25)9-27-16-8-15(13(20)7-12(16)19)24-18(26)11-5-3-4-6-14(11)22-23-24/h3-8,10H,9H2,1-2H3,(H,21,25)
InChIKeyUBHGRGVVSVWCCL-UHFFFAOYSA-N
MW390.80 g/mol
LogP2.48
Rot. Bonds5

About 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide

2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide (PubChem CID 139226426) has the molecular formula C18H16ClFN4O3 and a molecular weight of 390.80 g/mol. Its IUPAC name is 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide
PubChem CID139226426
Molecular FormulaC18H16ClFN4O3
Molecular Weight390.80 g/mol
Exact Mass390.09
IUPAC Name2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cc(-n2nnc3ccccc3c2=O)c(F)cc1Cl
InChIInChI=1S/C18H16ClFN4O3/c1-10(2)21-17(25)9-27-16-8-15(13(20)7-12(16)19)24-18(26)11-5-3-4-6-14(11)22-23-24/h3-8,10H,9H2,1-2H3,(H,21,25)
InChIKeyUBHGRGVVSVWCCL-UHFFFAOYSA-N
XLogP2.48
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate
CID 139226417
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349764
methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9317808
2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylacetamide
CID 965257
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 8011231
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2-chloro-4-fluorophenoxy)acetamide
CID 18116440
2-(2,4-dichlorophenoxy)-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]acetamide
CID 41077275
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 47115759
2-(2-fluoro-4-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 167446728
[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate
CID 25138681
2-(2-chloro-4-cyanophenoxy)-N-propan-2-ylacetamide
CID 8976290
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2-chloro-5-methylphenoxy)acetamide
CID 18116309

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide (CID 139226426) is 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1cc(-n2nnc3ccccc3c2=O)c(F)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide?
The InChIKey is UBHGRGVVSVWCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O3/c1-10(2)21-17(25)9-27-16-8-15(13(20)7-12(16)19)24-18(26)11-5-3-4-6-14(11)22-23-24/h3-8,10H,9H2,1-2H3,(H,21,25).
What are the key properties of 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide?
2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide has a molecular weight of 390.80 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 139226426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).