3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

C22H24F3N3O — CID 68722441

IUPAC3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCCC(C)COc1cccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H24F3N3O/c1-3-15(2)14-29-20-6-4-5-19(11-20)26-12-17-13-27-28-21(17)16-7-9-18(10-8-16)22(23,24)25/h4-11,13,15,26H,3,12,14H2,1-2H3,(H,27,28)
InChIKeyCVIGVRMREHLMNZ-UHFFFAOYSA-N
MW403.45 g/mol
LogP6.13
Rot. Bonds8

About 3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 68722441) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
PubChem CID68722441
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCCC(C)COc1cccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H24F3N3O/c1-3-15(2)14-29-20-6-4-5-19(11-20)26-12-17-13-27-28-21(17)16-7-9-18(10-8-16)22(23,24)25/h4-11,13,15,26H,3,12,14H2,1-2H3,(H,27,28)
InChIKeyCVIGVRMREHLMNZ-UHFFFAOYSA-N
XLogP6.13
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (CID 68722441) is 3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is CCC(C)COc1cccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is CVIGVRMREHLMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-3-15(2)14-29-20-6-4-5-19(11-20)26-12-17-13-27-28-21(17)16-7-9-18(10-8-16)22(23,24)25/h4-11,13,15,26H,3,12,14H2,1-2H3,(H,27,28).
What are the key properties of 3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline has a molecular weight of 403.45 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 68722441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).