3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

C16H20F3N3O — CID 86780322

IUPAC3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(C)c1CNc1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O/c1-11-15(12(2)22(3)21-11)8-20-14-6-4-5-13(7-14)9-23-10-16(17,18)19/h4-7,20H,8-10H2,1-3H3
InChIKeyABVNMRASXNBARJ-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.73
Rot. Bonds6

About 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (PubChem CID 86780322) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
PubChem CID86780322
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(C)c1CNc1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O/c1-11-15(12(2)22(3)21-11)8-20-14-6-4-5-13(7-14)9-23-10-16(17,18)19/h4-7,20H,8-10H2,1-3H3
InChIKeyABVNMRASXNBARJ-UHFFFAOYSA-N
XLogP3.73
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (CID 86780322) is 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is Cc1nn(C)c(C)c1CNc1cccc(COCC(F)(F)F)c1.
What is the InChIKey of 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is ABVNMRASXNBARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-11-15(12(2)22(3)21-11)8-20-14-6-4-5-13(7-14)9-23-10-16(17,18)19/h4-7,20H,8-10H2,1-3H3.
What are the key properties of 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 327.35 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 86780322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).