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

C27H28F6N2O4 — CID 88740638

IUPAC4-[[4-amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline
SMILESNc1c(CC2CO2)cc(Cc2cc(CC3CO3)c(N)c(CC3CO3)c2C(F)(F)F)c(C(F)(F)F)c1CC1CO1
InChIInChI=1S/C27H28F6N2O4/c28-26(29,30)22-12(2-14(4-16-8-36-16)24(34)20(22)6-18-10-38-18)1-13-3-15(5-17-9-37-17)25(35)21(7-19-11-39-19)23(13)27(31,32)33/h2-3,16-19H,1,4-11,34-35H2
InChIKeyIJFMGGMWZZXEBD-UHFFFAOYSA-N
MW558.52 g/mol
LogP4.24
Rot. Bonds10

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

4-[[4-amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline (PubChem CID 88740638) has the molecular formula C27H28F6N2O4 and a molecular weight of 558.52 g/mol. Its IUPAC name is 4-[[4-amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[4-amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline
PubChem CID88740638
Molecular FormulaC27H28F6N2O4
Molecular Weight558.52 g/mol
Exact Mass558.20
IUPAC Name4-[[4-amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline
SMILESNc1c(CC2CO2)cc(Cc2cc(CC3CO3)c(N)c(CC3CO3)c2C(F)(F)F)c(C(F)(F)F)c1CC1CO1
InChIInChI=1S/C27H28F6N2O4/c28-26(29,30)22-12(2-14(4-16-8-36-16)24(34)20(22)6-18-10-38-18)1-13-3-15(5-17-9-37-17)25(35)21(7-19-11-39-19)23(13)27(31,32)33/h2-3,16-19H,1,4-11,34-35H2
InChIKeyIJFMGGMWZZXEBD-UHFFFAOYSA-N
XLogP4.24
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[[4-amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline (CID 88740638) is 4-[[4-amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[4-amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[4-amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline is Nc1c(CC2CO2)cc(Cc2cc(CC3CO3)c(N)c(CC3CO3)c2C(F)(F)F)c(C(F)(F)F)c1CC1CO1.
What is the InChIKey of 4-[[4-amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline?
The InChIKey is IJFMGGMWZZXEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N2O4/c28-26(29,30)22-12(2-14(4-16-8-36-16)24(34)20(22)6-18-10-38-18)1-13-3-15(5-17-9-37-17)25(35)21(7-19-11-39-19)23(13)27(31,32)33/h2-3,16-19H,1,4-11,34-35H2.
What are the key properties of 4-[[4-amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline?
4-[[4-amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline has a molecular weight of 558.52 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 88740638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).