2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C12H12BrFN4O2 — CID 64511647

IUPAC2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCN(Cc1ncn[nH]1)C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFN4O2/c1-18(5-11-15-7-16-17-11)12(19)6-20-10-3-2-8(13)4-9(10)14/h2-4,7H,5-6H2,1H3,(H,15,16,17)
InChIKeyUZQVFTJCPJRCFV-UHFFFAOYSA-N
MW343.16 g/mol
LogP1.74
Rot. Bonds5

About 2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 64511647) has the molecular formula C12H12BrFN4O2 and a molecular weight of 343.16 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID64511647
Molecular FormulaC12H12BrFN4O2
Molecular Weight343.16 g/mol
Exact Mass342.01
IUPAC Name2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCN(Cc1ncn[nH]1)C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFN4O2/c1-18(5-11-15-7-16-17-11)12(19)6-20-10-3-2-8(13)4-9(10)14/h2-4,7H,5-6H2,1H3,(H,15,16,17)
InChIKeyUZQVFTJCPJRCFV-UHFFFAOYSA-N
XLogP1.74
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512644
2-(4-bromo-2-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 30866723
2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64511275
2-(2,4-dibromophenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63940996
2-(4-chloro-3-methylphenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512799
2-(4-bromo-2-fluorophenoxy)-N-methyl-N-piperidin-4-ylacetamide
CID 119443331
2-(4-carbamothioylphenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64518662
2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide
CID 47082970
2-(2,3-dihydro-1H-inden-5-yloxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512409
2-(4-bromo-2-fluorophenoxy)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119553015
2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(6-methyl-2-pyridinyl)acetamide
CID 99564617
5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide
CID 64510108

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 64511647) is 2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is CN(Cc1ncn[nH]1)C(=O)COc1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is UZQVFTJCPJRCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O2/c1-18(5-11-15-7-16-17-11)12(19)6-20-10-3-2-8(13)4-9(10)14/h2-4,7H,5-6H2,1H3,(H,15,16,17).
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 343.16 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 64511647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).