4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide

C13H13F3N4O2 — CID 138053966

IUPAC4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide
SMILESCC(C)(NC(=O)c1ccc(OC(F)F)cc1F)c1cn[nH]n1
InChIInChI=1S/C13H13F3N4O2/c1-13(2,10-6-17-20-19-10)18-11(21)8-4-3-7(5-9(8)14)22-12(15)16/h3-6,12H,1-2H3,(H,18,21)(H,17,19,20)
InChIKeyYQYDTWZAPVSRFF-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.21
Rot. Bonds5

About 4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide

4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide (PubChem CID 138053966) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide
PubChem CID138053966
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide
SMILESCC(C)(NC(=O)c1ccc(OC(F)F)cc1F)c1cn[nH]n1
InChIInChI=1S/C13H13F3N4O2/c1-13(2,10-6-17-20-19-10)18-11(21)8-4-3-7(5-9(8)14)22-12(15)16/h3-6,12H,1-2H3,(H,18,21)(H,17,19,20)
InChIKeyYQYDTWZAPVSRFF-UHFFFAOYSA-N
XLogP2.21
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-fluoro-2-methyl-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide
CID 138053967
1-[6-(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol
CID 69281314
2-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzamide
CID 113235181
N-[2-(4-fluorophenyl)propan-2-yl]-2H-triazole-4-carboxamide
CID 110475476
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-methoxybenzamide;hydrochloride
CID 119607834
2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzamide
CID 113341083
4-bromo-N-[2-(4-bromophenyl)propan-2-yl]-2-fluorobenzamide
CID 63524757
N-(3,3-dimethylbutan-2-yl)-2-fluoro-4-methoxybenzamide
CID 103659243
N-(2-amino-2-methylpropyl)-5-[3-(difluoromethoxy)phenyl]-1H-pyrazole-4-carboxamide
CID 119630747
N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71279608
3-[(2-fluoro-4-methoxybenzoyl)amino]-4,4-dimethylpentanoic acid
CID 102882007
N-[3-(difluoromethoxy)phenyl]-2-fluoro-4-methylbenzamide
CID 79782174

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide (CID 138053966) is 4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide is CC(C)(NC(=O)c1ccc(OC(F)F)cc1F)c1cn[nH]n1.
What is the InChIKey of 4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide?
The InChIKey is YQYDTWZAPVSRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-13(2,10-6-17-20-19-10)18-11(21)8-4-3-7(5-9(8)14)22-12(15)16/h3-6,12H,1-2H3,(H,18,21)(H,17,19,20).
What are the key properties of 4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide?
4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide has a molecular weight of 314.27 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-fluoro-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide is sourced from PubChem (CID 138053966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).