2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine

C25H19F3N2 — CID 170390398

IUPAC2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine
SMILESNc1c(-c2ccccc2)c(N)c(-c2ccccc2)c(C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C25H19F3N2/c26-25(27,28)22-19(16-10-4-1-5-11-16)23(29)21(18-14-8-3-9-15-18)24(30)20(22)17-12-6-2-7-13-17/h1-15H,29-30H2
InChIKeyCQVUTJWCPKOMCZ-UHFFFAOYSA-N
MW404.44 g/mol
LogP6.87
Rot. Bonds3

About 2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine

2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 170390398) has the molecular formula C25H19F3N2 and a molecular weight of 404.44 g/mol. Its IUPAC name is 2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID170390398
Molecular FormulaC25H19F3N2
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine
SMILESNc1c(-c2ccccc2)c(N)c(-c2ccccc2)c(C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C25H19F3N2/c26-25(27,28)22-19(16-10-4-1-5-11-16)23(29)21(18-14-8-3-9-15-18)24(30)20(22)17-12-6-2-7-13-17/h1-15H,29-30H2
InChIKeyCQVUTJWCPKOMCZ-UHFFFAOYSA-N
XLogP6.87
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 56.87
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 2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine (CID 170390398) is 2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine is Nc1c(-c2ccccc2)c(N)c(-c2ccccc2)c(C(F)(F)F)c1-c1ccccc1.
What is the InChIKey of 2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is CQVUTJWCPKOMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2/c26-25(27,28)22-19(16-10-4-1-5-11-16)23(29)21(18-14-8-3-9-15-18)24(30)20(22)17-12-6-2-7-13-17/h1-15H,29-30H2.
What are the key properties of 2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine?
2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 404.44 g/mol, XLogP of 6.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triphenyl-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 170390398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).