3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

C18H13F6N4O2+ — CID 166006250

IUPAC3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESCn1c[n+](NC(=O)c2cc(F)c(-c3ccc(OC(F)(F)C(F)F)cc3)c(F)c2)cn1
InChIInChI=1S/C18H12F6N4O2/c1-27-9-28(8-25-27)26-16(29)11-6-13(19)15(14(20)7-11)10-2-4-12(5-3-10)30-18(23,24)17(21)22/h2-9,17H,1H3/p+1
InChIKeyAKOWSOJDTWETQR-UHFFFAOYSA-O
MW431.32 g/mol
LogP3.27
Rot. Bonds6

About 3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (PubChem CID 166006250) has the molecular formula C18H13F6N4O2+ and a molecular weight of 431.32 g/mol. Its IUPAC name is 3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
PubChem CID166006250
Molecular FormulaC18H13F6N4O2+
Molecular Weight431.32 g/mol
Exact Mass431.09
IUPAC Name3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESCn1c[n+](NC(=O)c2cc(F)c(-c3ccc(OC(F)(F)C(F)F)cc3)c(F)c2)cn1
InChIInChI=1S/C18H12F6N4O2/c1-27-9-28(8-25-27)26-16(29)11-6-13(19)15(14(20)7-11)10-2-4-12(5-3-10)30-18(23,24)17(21)22/h2-9,17H,1H3/p+1
InChIKeyAKOWSOJDTWETQR-UHFFFAOYSA-O
XLogP3.27
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The IUPAC name of 3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (CID 166006250) is 3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.
What is the SMILES notation for 3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The canonical SMILES for 3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is Cn1c[n+](NC(=O)c2cc(F)c(-c3ccc(OC(F)(F)C(F)F)cc3)c(F)c2)cn1.
What is the InChIKey of 3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The InChIKey is AKOWSOJDTWETQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12F6N4O2/c1-27-9-28(8-25-27)26-16(29)11-6-13(19)15(14(20)7-11)10-2-4-12(5-3-10)30-18(23,24)17(21)22/h2-9,17H,1H3/p+1.
What are the key properties of 3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide has a molecular weight of 431.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is sourced from PubChem (CID 166006250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).