2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline

C29H24F6N2 — CID 87997946

IUPAC2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline
SMILESCc1ccc(C(c2ccc(C)cc2Nc2ccccc2)(C(F)(F)F)C(F)(F)F)c(Nc2ccccc2)c1
InChIInChI=1S/C29H24F6N2/c1-19-13-15-23(25(17-19)36-21-9-5-3-6-10-21)27(28(30,31)32,29(33,34)35)24-16-14-20(2)18-26(24)37-22-11-7-4-8-12-22/h3-18,36-37H,1-2H3
InChIKeyJOWBRHJCCUXQAG-UHFFFAOYSA-N
MW514.51 g/mol
LogP9.20
Rot. Bonds6

About 2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline

2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline (PubChem CID 87997946) has the molecular formula C29H24F6N2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline.

Molecular Properties

Compound Name2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline
PubChem CID87997946
Molecular FormulaC29H24F6N2
Molecular Weight514.51 g/mol
Exact Mass514.18
IUPAC Name2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline
SMILESCc1ccc(C(c2ccc(C)cc2Nc2ccccc2)(C(F)(F)F)C(F)(F)F)c(Nc2ccccc2)c1
InChIInChI=1S/C29H24F6N2/c1-19-13-15-23(25(17-19)36-21-9-5-3-6-10-21)27(28(30,31)32,29(33,34)35)24-16-14-20(2)18-26(24)37-22-11-7-4-8-12-22/h3-18,36-37H,1-2H3
InChIKeyJOWBRHJCCUXQAG-UHFFFAOYSA-N
XLogP9.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline?
The IUPAC name of 2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline (CID 87997946) is 2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline.
What is the SMILES notation for 2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline?
The canonical SMILES for 2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline is Cc1ccc(C(c2ccc(C)cc2Nc2ccccc2)(C(F)(F)F)C(F)(F)F)c(Nc2ccccc2)c1.
What is the InChIKey of 2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline?
The InChIKey is JOWBRHJCCUXQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N2/c1-19-13-15-23(25(17-19)36-21-9-5-3-6-10-21)27(28(30,31)32,29(33,34)35)24-16-14-20(2)18-26(24)37-22-11-7-4-8-12-22/h3-18,36-37H,1-2H3.
What are the key properties of 2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline?
2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline has a molecular weight of 514.51 g/mol, XLogP of 9.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline is sourced from PubChem (CID 87997946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).