4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline

C26H26F6N2O4 — CID 140629133

IUPAC4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline
SMILESNc1ccc(-c2c(CC3CO3)c(CC3CO3)c(N)c(C(F)(F)F)c2C(F)(F)F)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C26H26F6N2O4/c27-25(28,29)22-21(15-1-2-20(33)17(4-12-8-36-12)16(15)3-11-7-35-11)18(5-13-9-37-13)19(6-14-10-38-14)24(34)23(22)26(30,31)32/h1-2,11-14H,3-10,33-34H2
InChIKeySXEKCZGWYUIPNZ-UHFFFAOYSA-N
MW544.49 g/mol
LogP4.32
Rot. Bonds9

About 4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline

4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline (PubChem CID 140629133) has the molecular formula C26H26F6N2O4 and a molecular weight of 544.49 g/mol. Its IUPAC name is 4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline
PubChem CID140629133
Molecular FormulaC26H26F6N2O4
Molecular Weight544.49 g/mol
Exact Mass544.18
IUPAC Name4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline
SMILESNc1ccc(-c2c(CC3CO3)c(CC3CO3)c(N)c(C(F)(F)F)c2C(F)(F)F)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C26H26F6N2O4/c27-25(28,29)22-21(15-1-2-20(33)17(4-12-8-36-12)16(15)3-11-7-35-11)18(5-13-9-37-13)19(6-14-10-38-14)24(34)23(22)26(30,31)32/h1-2,11-14H,3-10,33-34H2
InChIKeySXEKCZGWYUIPNZ-UHFFFAOYSA-N
XLogP4.32
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline?
The IUPAC name of 4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline (CID 140629133) is 4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline is Nc1ccc(-c2c(CC3CO3)c(CC3CO3)c(N)c(C(F)(F)F)c2C(F)(F)F)c(CC2CO2)c1CC1CO1.
What is the InChIKey of 4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline?
The InChIKey is SXEKCZGWYUIPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6N2O4/c27-25(28,29)22-21(15-1-2-20(33)17(4-12-8-36-12)16(15)3-11-7-35-11)18(5-13-9-37-13)19(6-14-10-38-14)24(34)23(22)26(30,31)32/h1-2,11-14H,3-10,33-34H2.
What are the key properties of 4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline?
4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline has a molecular weight of 544.49 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]-2,3-bis(oxiran-2-ylmethyl)-5,6-bis(trifluoromethyl)aniline is sourced from PubChem (CID 140629133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).