3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline

C19H18F4N4O — CID 70244396

IUPAC3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(N)cc1F
InChIInChI=1S/C19H18F4N4O/c1-18(2,28-15-9-8-11(24)10-14(15)20)17-26-25-16(27(17)3)12-6-4-5-7-13(12)19(21,22)23/h4-10H,24H2,1-3H3
InChIKeyZZCRKIHGZWMZOU-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.54
Rot. Bonds4

About 3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline

3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline (PubChem CID 70244396) has the molecular formula C19H18F4N4O and a molecular weight of 394.37 g/mol. Its IUPAC name is 3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline
PubChem CID70244396
Molecular FormulaC19H18F4N4O
Molecular Weight394.37 g/mol
Exact Mass394.14
IUPAC Name3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(N)cc1F
InChIInChI=1S/C19H18F4N4O/c1-18(2,28-15-9-8-11(24)10-14(15)20)17-26-25-16(27(17)3)12-6-4-5-7-13(12)19(21,22)23/h4-10H,24H2,1-3H3
InChIKeyZZCRKIHGZWMZOU-UHFFFAOYSA-N
XLogP4.54
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 56941969
3-(4-Fluorophenyl)-4-(4-hexoxyphenyl)-1,2,4-triazole
CID 76323045
3-(3-Fluorophenyl)-4-(4-hexoxyphenyl)-1,2,4-triazole
CID 76326590
3-(2-Fluorophenyl)-4-(4-hexoxyphenyl)-1,2,4-triazole
CID 76330268
4-Methyl-3-[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 58243472
3,5-Difluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile
CID 58243483
3-(2,6-Difluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243509
3-[2-(3,4-Difluorophenoxy)propan-2-yl]-5-(2,4-difluorophenyl)-4-methyl-1,2,4-triazole
CID 58243510
2-Fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile
CID 58243519
4-Methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole
CID 58243527
3-(2,4-Difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole
CID 58243544
3-(4-Fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243546

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline?
The IUPAC name of 3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline (CID 70244396) is 3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline.
What is the SMILES notation for 3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline?
The canonical SMILES for 3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline is Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline?
The InChIKey is ZZCRKIHGZWMZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O/c1-18(2,28-15-9-8-11(24)10-14(15)20)17-26-25-16(27(17)3)12-6-4-5-7-13(12)19(21,22)23/h4-10H,24H2,1-3H3.
What are the key properties of 3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline?
3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline has a molecular weight of 394.37 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline is sourced from PubChem (CID 70244396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).