4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline

C27H28F6N2O4 — CID 175809575

IUPAC4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(C(c2c(CC3CO3)c(CC3CO3)c(N)c(CC3CO3)c2CC2CO2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H28F6N2O4/c28-26(29,30)25(27(31,32)33,13-1-3-14(34)4-2-13)23-19(5-15-9-36-15)21(7-17-11-38-17)24(35)22(8-18-12-39-18)20(23)6-16-10-37-16/h1-4,15-18H,5-12,34-35H2
InChIKeyQENGSAXXFXALIJ-UHFFFAOYSA-N
MW558.52 g/mol
LogP4.03
Rot. Bonds10

About 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline

4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline (PubChem CID 175809575) has the molecular formula C27H28F6N2O4 and a molecular weight of 558.52 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline
PubChem CID175809575
Molecular FormulaC27H28F6N2O4
Molecular Weight558.52 g/mol
Exact Mass558.20
IUPAC Name4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(C(c2c(CC3CO3)c(CC3CO3)c(N)c(CC3CO3)c2CC2CO2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H28F6N2O4/c28-26(29,30)25(27(31,32)33,13-1-3-14(34)4-2-13)23-19(5-15-9-36-15)21(7-17-11-38-17)24(35)22(8-18-12-39-18)20(23)6-16-10-37-16/h1-4,15-18H,5-12,34-35H2
InChIKeyQENGSAXXFXALIJ-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
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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Related Compounds

CID 19771389
CID 19771389
CID 129692679
CID 129692679
CID 88599056
CID 88599056
CID 88740638
CID 88740638
CID 89914294
CID 89914294
CID 140629133
CID 140629133
CID 153762934
CID 153762934
CID 149974979
CID 149974979
CID 151197862
CID 151197862
CID 17936177
CID 17936177
CID 18316862
CID 18316862
CID 19010640
CID 19010640

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline (CID 175809575) is 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline is Nc1ccc(C(c2c(CC3CO3)c(CC3CO3)c(N)c(CC3CO3)c2CC2CO2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline?
The InChIKey is QENGSAXXFXALIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N2O4/c28-26(29,30)25(27(31,32)33,13-1-3-14(34)4-2-13)23-19(5-15-9-36-15)21(7-17-11-38-17)24(35)22(8-18-12-39-18)20(23)6-16-10-37-16/h1-4,15-18H,5-12,34-35H2.
What are the key properties of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline?
4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline has a molecular weight of 558.52 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 175809575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).