About 4-[4-[1-[4-(4-amino-2-fluorophenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-3-fluoroaniline
4-[4-[1-[4-(4-amino-2-fluorophenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-3-fluoroaniline (PubChem CID 139899825) has the molecular formula C38H44F2N2O2
and a molecular weight of 598.78 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-amino-2-fluorophenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-3-fluoroaniline.
Molecular Properties
| Compound Name | 4-[4-[1-[4-(4-amino-2-fluorophenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-3-fluoroaniline |
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| PubChem CID | 139899825 |
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| Molecular Formula | C38H44F2N2O2 |
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| Molecular Weight | 598.78 g/mol |
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| Exact Mass | 598.34 |
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| IUPAC Name | 4-[4-[1-[4-(4-amino-2-fluorophenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-3-fluoroaniline |
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| SMILES | CC(C)(C)c1cc(C2(c3ccc(Oc4ccc(N)cc4F)c(C(C)(C)C)c3)CCCCC2)ccc1Oc1ccc(N)cc1F |
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| InChI | InChI=1S/C38H44F2N2O2/c1-36(2,3)28-20-24(10-14-32(28)43-34-16-12-26(41)22-30(34)39)38(18-8-7-9-19-38)25-11-15-33(29(21-25)37(4,5)6)44-35-17-13-27(42)23-31(35)40/h10-17,20-23H,7-9,18-19,41-42H2,1-6H3 |
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| InChIKey | CUYDOBUGLVQXPB-UHFFFAOYSA-N |
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| XLogP | 10.56 |
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| TPSA | 70.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.78 |
| LogP ≤ 5 | 10.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[1-[4-(4-amino-2-fluorophenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-3-fluoroaniline?
The IUPAC name of 4-[4-[1-[4-(4-amino-2-fluorophenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-3-fluoroaniline (CID 139899825) is 4-[4-[1-[4-(4-amino-2-fluorophenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-3-fluoroaniline.
What is the SMILES notation for 4-[4-[1-[4-(4-amino-2-fluorophenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-3-fluoroaniline?
The canonical SMILES for 4-[4-[1-[4-(4-amino-2-fluorophenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-3-fluoroaniline is CC(C)(C)c1cc(C2(c3ccc(Oc4ccc(N)cc4F)c(C(C)(C)C)c3)CCCCC2)ccc1Oc1ccc(N)cc1F.
What is the InChIKey of 4-[4-[1-[4-(4-amino-2-fluorophenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-3-fluoroaniline?
The InChIKey is CUYDOBUGLVQXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2N2O2/c1-36(2,3)28-20-24(10-14-32(28)43-34-16-12-26(41)22-30(34)39)38(18-8-7-9-19-38)25-11-15-33(29(21-25)37(4,5)6)44-35-17-13-27(42)23-31(35)40/h10-17,20-23H,7-9,18-19,41-42H2,1-6H3.
What are the key properties of 4-[4-[1-[4-(4-amino-2-fluorophenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-3-fluoroaniline?
4-[4-[1-[4-(4-amino-2-fluorophenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-3-fluoroaniline has a molecular weight of 598.78 g/mol, XLogP of 10.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(4-amino-2-fluorophenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-3-fluoroaniline is sourced from PubChem (CID 139899825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).