4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline

C36H42F2N2O4 — CID 88599056

IUPAC4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline
SMILESCC(C)(c1ccc(N)c(F)c1)c1c(CC2CO2)c(CC2CO2)c(C(C)(C)c2ccc(N)c(F)c2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C36H42F2N2O4/c1-35(2,19-5-7-31(39)29(37)9-19)33-25(11-21-15-41-21)27(13-23-17-43-23)34(36(3,4)20-6-8-32(40)30(38)10-20)28(14-24-18-44-24)26(33)12-22-16-42-22/h5-10,21-24H,11-18,39-40H2,1-4H3
InChIKeyHRWNLVSHJAZYCS-UHFFFAOYSA-N
MW604.74 g/mol
LogP5.55
Rot. Bonds12

About 4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline

4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline (PubChem CID 88599056) has the molecular formula C36H42F2N2O4 and a molecular weight of 604.74 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline
PubChem CID88599056
Molecular FormulaC36H42F2N2O4
Molecular Weight604.74 g/mol
Exact Mass604.31
IUPAC Name4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline
SMILESCC(C)(c1ccc(N)c(F)c1)c1c(CC2CO2)c(CC2CO2)c(C(C)(C)c2ccc(N)c(F)c2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C36H42F2N2O4/c1-35(2,19-5-7-31(39)29(37)9-19)33-25(11-21-15-41-21)27(13-23-17-43-23)34(36(3,4)20-6-8-32(40)30(38)10-20)28(14-24-18-44-24)26(33)12-22-16-42-22/h5-10,21-24H,11-18,39-40H2,1-4H3
InChIKeyHRWNLVSHJAZYCS-UHFFFAOYSA-N
XLogP5.55
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 55.55
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline?
The IUPAC name of 4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline (CID 88599056) is 4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline.
What is the SMILES notation for 4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline?
The canonical SMILES for 4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline is CC(C)(c1ccc(N)c(F)c1)c1c(CC2CO2)c(CC2CO2)c(C(C)(C)c2ccc(N)c(F)c2)c(CC2CO2)c1CC1CO1.
What is the InChIKey of 4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline?
The InChIKey is HRWNLVSHJAZYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N2O4/c1-35(2,19-5-7-31(39)29(37)9-19)33-25(11-21-15-41-21)27(13-23-17-43-23)34(36(3,4)20-6-8-32(40)30(38)10-20)28(14-24-18-44-24)26(33)12-22-16-42-22/h5-10,21-24H,11-18,39-40H2,1-4H3.
What are the key properties of 4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline?
4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline has a molecular weight of 604.74 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(4-amino-3-fluorophenyl)propan-2-yl]-2,3,5,6-tetrakis(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-fluoroaniline is sourced from PubChem (CID 88599056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).