2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

C12H9F5N4O2 — CID 49382552

IUPAC2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESCC(Oc1ccc(F)c(F)c1)C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H9F5N4O2/c1-5(23-6-2-3-7(13)8(14)4-6)9(22)18-11-19-10(20-21-11)12(15,16)17/h2-5H,1H3,(H2,18,19,20,21,22)
InChIKeyBZWCTVDIWPRNDY-UHFFFAOYSA-N
MW336.22 g/mol
LogP2.51
Rot. Bonds4

About 2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 49382552) has the molecular formula C12H9F5N4O2 and a molecular weight of 336.22 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID49382552
Molecular FormulaC12H9F5N4O2
Molecular Weight336.22 g/mol
Exact Mass336.06
IUPAC Name2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESCC(Oc1ccc(F)c(F)c1)C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H9F5N4O2/c1-5(23-6-2-3-7(13)8(14)4-6)9(22)18-11-19-10(20-21-11)12(15,16)17/h2-5H,1H3,(H2,18,19,20,21,22)
InChIKeyBZWCTVDIWPRNDY-UHFFFAOYSA-N
XLogP2.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (CID 49382552) is 2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is CC(Oc1ccc(F)c(F)c1)C(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The InChIKey is BZWCTVDIWPRNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N4O2/c1-5(23-6-2-3-7(13)8(14)4-6)9(22)18-11-19-10(20-21-11)12(15,16)17/h2-5H,1H3,(H2,18,19,20,21,22).
What are the key properties of 2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 336.22 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 49382552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).