4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline

C22H17F3N4O — CID 155088027

IUPAC4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2ccc(-n3cncn3)cc2)ccc1Oc1ccccc1
InChIInChI=1S/C22H17F3N4O/c23-22(24,25)20-12-17(8-11-21(20)30-19-4-2-1-3-5-19)27-13-16-6-9-18(10-7-16)29-15-26-14-28-29/h1-12,14-15,27H,13H2
InChIKeyQKZJOGXFDMMDTB-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.69
Rot. Bonds6

About 4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline

4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline (PubChem CID 155088027) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is 4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline
PubChem CID155088027
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC Name4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2ccc(-n3cncn3)cc2)ccc1Oc1ccccc1
InChIInChI=1S/C22H17F3N4O/c23-22(24,25)20-12-17(8-11-21(20)30-19-4-2-1-3-5-19)27-13-16-6-9-18(10-7-16)29-15-26-14-28-29/h1-12,14-15,27H,13H2
InChIKeyQKZJOGXFDMMDTB-UHFFFAOYSA-N
XLogP5.69
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline (CID 155088027) is 4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline is FC(F)(F)c1cc(NCc2ccc(-n3cncn3)cc2)ccc1Oc1ccccc1.
What is the InChIKey of 4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is QKZJOGXFDMMDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O/c23-22(24,25)20-12-17(8-11-21(20)30-19-4-2-1-3-5-19)27-13-16-6-9-18(10-7-16)29-15-26-14-28-29/h1-12,14-15,27H,13H2.
What are the key properties of 4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline?
4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 410.40 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 155088027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).