4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline

C26H21F3N2 — CID 170266599

IUPAC4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline
SMILESCc1cc(N)ccc1-c1ccc(-c2ccc(-c3ccc(N)cc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H21F3N2/c1-16-14-21(30)10-12-23(16)19-6-2-17(3-7-19)18-4-8-20(9-5-18)24-13-11-22(31)15-25(24)26(27,28)29/h2-15H,30-31H2,1H3
InChIKeyUBCQXAPGONKCSO-UHFFFAOYSA-N
MW418.46 g/mol
LogP7.18
Rot. Bonds3

About 4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline

4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline (PubChem CID 170266599) has the molecular formula C26H21F3N2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline.

Molecular Properties

Compound Name4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline
PubChem CID170266599
Molecular FormulaC26H21F3N2
Molecular Weight418.46 g/mol
Exact Mass418.17
IUPAC Name4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline
SMILESCc1cc(N)ccc1-c1ccc(-c2ccc(-c3ccc(N)cc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H21F3N2/c1-16-14-21(30)10-12-23(16)19-6-2-17(3-7-19)18-4-8-20(9-5-18)24-13-11-22(31)15-25(24)26(27,28)29/h2-15H,30-31H2,1H3
InChIKeyUBCQXAPGONKCSO-UHFFFAOYSA-N
XLogP7.18
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline?
The IUPAC name of 4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline (CID 170266599) is 4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline.
What is the SMILES notation for 4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline?
The canonical SMILES for 4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline is Cc1cc(N)ccc1-c1ccc(-c2ccc(-c3ccc(N)cc3C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline?
The InChIKey is UBCQXAPGONKCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2/c1-16-14-21(30)10-12-23(16)19-6-2-17(3-7-19)18-4-8-20(9-5-18)24-13-11-22(31)15-25(24)26(27,28)29/h2-15H,30-31H2,1H3.
What are the key properties of 4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline?
4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline has a molecular weight of 418.46 g/mol, XLogP of 7.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline is sourced from PubChem (CID 170266599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).