4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline

C31H27F3N2 — CID 137446475

IUPAC4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline
SMILESC=Cc1ccc(Nc2ccc(C(C)(c3ccc(Nc4ccc(C=C)cc4)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H27F3N2/c1-4-22-6-14-26(15-7-22)35-28-18-10-24(11-19-28)30(3,31(32,33)34)25-12-20-29(21-13-25)36-27-16-8-23(5-2)9-17-27/h4-21,35-36H,1-2H2,3H3
InChIKeyAATBXOLSPXVXOU-UHFFFAOYSA-N
MW484.57 g/mol
LogP9.33
Rot. Bonds8

About 4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline

4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline (PubChem CID 137446475) has the molecular formula C31H27F3N2 and a molecular weight of 484.57 g/mol. Its IUPAC name is 4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline.

Molecular Properties

Compound Name4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline
PubChem CID137446475
Molecular FormulaC31H27F3N2
Molecular Weight484.57 g/mol
Exact Mass484.21
IUPAC Name4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline
SMILESC=Cc1ccc(Nc2ccc(C(C)(c3ccc(Nc4ccc(C=C)cc4)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H27F3N2/c1-4-22-6-14-26(15-7-22)35-28-18-10-24(11-19-28)30(3,31(32,33)34)25-12-20-29(21-13-25)36-27-16-8-23(5-2)9-17-27/h4-21,35-36H,1-2H2,3H3
InChIKeyAATBXOLSPXVXOU-UHFFFAOYSA-N
XLogP9.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline?
The IUPAC name of 4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline (CID 137446475) is 4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline.
What is the SMILES notation for 4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline?
The canonical SMILES for 4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline is C=Cc1ccc(Nc2ccc(C(C)(c3ccc(Nc4ccc(C=C)cc4)cc3)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline?
The InChIKey is AATBXOLSPXVXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2/c1-4-22-6-14-26(15-7-22)35-28-18-10-24(11-19-28)30(3,31(32,33)34)25-12-20-29(21-13-25)36-27-16-8-23(5-2)9-17-27/h4-21,35-36H,1-2H2,3H3.
What are the key properties of 4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline?
4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline has a molecular weight of 484.57 g/mol, XLogP of 9.33, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-N-[4-[2-[4-(4-ethenylanilino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]aniline is sourced from PubChem (CID 137446475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).