N-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

C17H15F3N4 — CID 59981008

IUPACN-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCc1ccc(Nc2c(-c3n[nH]c(C)n3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C17H15F3N4/c1-3-10-4-7-14(13(19)8-10)22-16-11(5-6-12(18)15(16)20)17-21-9(2)23-24-17/h4-8,22H,3H2,1-2H3,(H,21,23,24)
InChIKeyPNFCJZOWBLHLIX-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.50
Rot. Bonds4

About N-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

N-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 59981008) has the molecular formula C17H15F3N4 and a molecular weight of 332.33 g/mol. Its IUPAC name is N-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID59981008
Molecular FormulaC17H15F3N4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC NameN-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCc1ccc(Nc2c(-c3n[nH]c(C)n3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C17H15F3N4/c1-3-10-4-7-14(13(19)8-10)22-16-11(5-6-12(18)15(16)20)17-21-9(2)23-24-17/h4-8,22H,3H2,1-2H3,(H,21,23,24)
InChIKeyPNFCJZOWBLHLIX-UHFFFAOYSA-N
XLogP4.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 59981008) is N-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is CCc1ccc(Nc2c(-c3n[nH]c(C)n3)ccc(F)c2F)c(F)c1.
What is the InChIKey of N-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is PNFCJZOWBLHLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4/c1-3-10-4-7-14(13(19)8-10)22-16-11(5-6-12(18)15(16)20)17-21-9(2)23-24-17/h4-8,22H,3H2,1-2H3,(H,21,23,24).
What are the key properties of N-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
N-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 332.33 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 59981008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).