N-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline

C35H40FN — CID 144578198

IUPACN-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline
SMILESCCc1ccc(C(C)(C)C)cc1Nc1cc(CCc2c(C)cccc2F)ccc1CCc1ccccc1
InChIInChI=1S/C35H40FN/c1-6-28-20-21-30(35(3,4)5)24-34(28)37-33-23-27(17-22-31-25(2)11-10-14-32(31)36)16-19-29(33)18-15-26-12-8-7-9-13-26/h7-14,16,19-21,23-24,37H,6,15,17-18,22H2,1-5H3
InChIKeyBRBSQFUZMRINJM-UHFFFAOYSA-N
MW493.71 g/mol
LogP9.31
Rot. Bonds9

About N-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline

N-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline (PubChem CID 144578198) has the molecular formula C35H40FN and a molecular weight of 493.71 g/mol. Its IUPAC name is N-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline.

Molecular Properties

Compound NameN-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline
PubChem CID144578198
Molecular FormulaC35H40FN
Molecular Weight493.71 g/mol
Exact Mass493.31
IUPAC NameN-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline
SMILESCCc1ccc(C(C)(C)C)cc1Nc1cc(CCc2c(C)cccc2F)ccc1CCc1ccccc1
InChIInChI=1S/C35H40FN/c1-6-28-20-21-30(35(3,4)5)24-34(28)37-33-23-27(17-22-31-25(2)11-10-14-32(31)36)16-19-29(33)18-15-26-12-8-7-9-13-26/h7-14,16,19-21,23-24,37H,6,15,17-18,22H2,1-5H3
InChIKeyBRBSQFUZMRINJM-UHFFFAOYSA-N
XLogP9.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.71
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline?
The IUPAC name of N-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline (CID 144578198) is N-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline.
What is the SMILES notation for N-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline?
The canonical SMILES for N-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline is CCc1ccc(C(C)(C)C)cc1Nc1cc(CCc2c(C)cccc2F)ccc1CCc1ccccc1.
What is the InChIKey of N-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline?
The InChIKey is BRBSQFUZMRINJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN/c1-6-28-20-21-30(35(3,4)5)24-34(28)37-33-23-27(17-22-31-25(2)11-10-14-32(31)36)16-19-29(33)18-15-26-12-8-7-9-13-26/h7-14,16,19-21,23-24,37H,6,15,17-18,22H2,1-5H3.
What are the key properties of N-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline?
N-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline has a molecular weight of 493.71 g/mol, XLogP of 9.31, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline is sourced from PubChem (CID 144578198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).