5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline

C25H28FNO2 — CID 13363848

IUPAC5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline
SMILESCCOc1ccc(C(C)(C)COCc2ccc(F)c(Nc3ccccc3)c2)cc1
InChIInChI=1S/C25H28FNO2/c1-4-29-22-13-11-20(12-14-22)25(2,3)18-28-17-19-10-15-23(26)24(16-19)27-21-8-6-5-7-9-21/h5-16,27H,4,17-18H2,1-3H3
InChIKeyGRCVNXPFWWZHAV-UHFFFAOYSA-N
MW393.50 g/mol
LogP6.46
Rot. Bonds9

About 5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline

5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline (PubChem CID 13363848) has the molecular formula C25H28FNO2 and a molecular weight of 393.50 g/mol. Its IUPAC name is 5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline.

Molecular Properties

Compound Name5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline
PubChem CID13363848
Molecular FormulaC25H28FNO2
Molecular Weight393.50 g/mol
Exact Mass393.21
IUPAC Name5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline
SMILESCCOc1ccc(C(C)(C)COCc2ccc(F)c(Nc3ccccc3)c2)cc1
InChIInChI=1S/C25H28FNO2/c1-4-29-22-13-11-20(12-14-22)25(2,3)18-28-17-19-10-15-23(26)24(16-19)27-21-8-6-5-7-9-21/h5-16,27H,4,17-18H2,1-3H3
InChIKeyGRCVNXPFWWZHAV-UHFFFAOYSA-N
XLogP6.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.50
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline?
The IUPAC name of 5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline (CID 13363848) is 5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline.
What is the SMILES notation for 5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline?
The canonical SMILES for 5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline is CCOc1ccc(C(C)(C)COCc2ccc(F)c(Nc3ccccc3)c2)cc1.
What is the InChIKey of 5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline?
The InChIKey is GRCVNXPFWWZHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO2/c1-4-29-22-13-11-20(12-14-22)25(2,3)18-28-17-19-10-15-23(26)24(16-19)27-21-8-6-5-7-9-21/h5-16,27H,4,17-18H2,1-3H3.
What are the key properties of 5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline?
5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline has a molecular weight of 393.50 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-2-fluoro-N-phenylaniline is sourced from PubChem (CID 13363848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).