2,4-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline

C24H15F12N — CID 139901879

IUPAC2,4-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline
SMILESNc1ccc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H15F12N/c25-21(26,27)16-6-13(7-17(10-16)22(28,29)30)3-12-1-2-20(37)15(4-12)5-14-8-18(23(31,32)33)11-19(9-14)24(34,35)36/h1-2,4,6-11H,3,5,37H2
InChIKeyCBJVOCXUFZMPDA-UHFFFAOYSA-N
MW545.37 g/mol
LogP8.53
Rot. Bonds4

About 2,4-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline

2,4-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 139901879) has the molecular formula C24H15F12N and a molecular weight of 545.37 g/mol. Its IUPAC name is 2,4-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name2,4-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline
PubChem CID139901879
Molecular FormulaC24H15F12N
Molecular Weight545.37 g/mol
Exact Mass545.10
IUPAC Name2,4-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline
SMILESNc1ccc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H15F12N/c25-21(26,27)16-6-13(7-17(10-16)22(28,29)30)3-12-1-2-20(37)15(4-12)5-14-8-18(23(31,32)33)11-19(9-14)24(34,35)36/h1-2,4,6-11H,3,5,37H2
InChIKeyCBJVOCXUFZMPDA-UHFFFAOYSA-N
XLogP8.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.37
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 2,4-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline (CID 139901879) is 2,4-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 2,4-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 2,4-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline is Nc1ccc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2,4-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is CBJVOCXUFZMPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F12N/c25-21(26,27)16-6-13(7-17(10-16)22(28,29)30)3-12-1-2-20(37)15(4-12)5-14-8-18(23(31,32)33)11-19(9-14)24(34,35)36/h1-2,4,6-11H,3,5,37H2.
What are the key properties of 2,4-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline?
2,4-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 545.37 g/mol, XLogP of 8.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 139901879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).