3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine

C21H22F6N4O — CID 147011747

IUPAC3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine
SMILESNCc1ccccc1N1CCN(C2OC2Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22F6N4O/c22-20(23,24)14-9-15(21(25,26)27)11-16(10-14)29-18-19(32-18)31-7-5-30(6-8-31)17-4-2-1-3-13(17)12-28/h1-4,9-11,18-19,29H,5-8,12,28H2
InChIKeyATZNQPMZEVLKCJ-UHFFFAOYSA-N
MW460.42 g/mol
LogP4.10
Rot. Bonds5

About 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine

3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine (PubChem CID 147011747) has the molecular formula C21H22F6N4O and a molecular weight of 460.42 g/mol. Its IUPAC name is 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine.

Molecular Properties

Compound Name3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine
PubChem CID147011747
Molecular FormulaC21H22F6N4O
Molecular Weight460.42 g/mol
Exact Mass460.17
IUPAC Name3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine
SMILESNCc1ccccc1N1CCN(C2OC2Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22F6N4O/c22-20(23,24)14-9-15(21(25,26)27)11-16(10-14)29-18-19(32-18)31-7-5-30(6-8-31)17-4-2-1-3-13(17)12-28/h1-4,9-11,18-19,29H,5-8,12,28H2
InChIKeyATZNQPMZEVLKCJ-UHFFFAOYSA-N
XLogP4.10
TPSA57.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine
CID 43164176
4-(2-ethylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113111996
[2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine;hydrochloride
CID 166070002
[5-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methanamine
CID 169490391
(2-piperazin-1-ylphenyl)methanamine;hydrochloride
CID 174363608
3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol
CID 70124244
[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]methanamine
CID 43528577
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-cyanophenyl)piperazine-1-carboxamide
CID 3799231
[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methanamine
CID 169489143
1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-4-methylpiperidin-4-ol
CID 81096091
[2-(4-propan-2-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methanamine
CID 103505205
4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine
CID 159414673

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine?
The IUPAC name of 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine (CID 147011747) is 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine.
What is the SMILES notation for 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine?
The canonical SMILES for 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine is NCc1ccccc1N1CCN(C2OC2Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine?
The InChIKey is ATZNQPMZEVLKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N4O/c22-20(23,24)14-9-15(21(25,26)27)11-16(10-14)29-18-19(32-18)31-7-5-30(6-8-31)17-4-2-1-3-13(17)12-28/h1-4,9-11,18-19,29H,5-8,12,28H2.
What are the key properties of 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine?
3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine has a molecular weight of 460.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine is sourced from PubChem (CID 147011747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).