2-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline

C19H14BrF3N2 — CID 69105884

IUPAC2-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline
SMILESNc1cccc(Cc2ccc(C(F)(F)F)cc2)c1-c1ccc(Br)cn1
InChIInChI=1S/C19H14BrF3N2/c20-15-8-9-17(25-11-15)18-13(2-1-3-16(18)24)10-12-4-6-14(7-5-12)19(21,22)23/h1-9,11H,10,24H2
InChIKeyQDUXTBIPWZOGJJ-UHFFFAOYSA-N
MW407.23 g/mol
LogP5.70
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline

2-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 69105884) has the molecular formula C19H14BrF3N2 and a molecular weight of 407.23 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID69105884
Molecular FormulaC19H14BrF3N2
Molecular Weight407.23 g/mol
Exact Mass406.03
IUPAC Name2-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline
SMILESNc1cccc(Cc2ccc(C(F)(F)F)cc2)c1-c1ccc(Br)cn1
InChIInChI=1S/C19H14BrF3N2/c20-15-8-9-17(25-11-15)18-13(2-1-3-16(18)24)10-12-4-6-14(7-5-12)19(21,22)23/h1-9,11H,10,24H2
InChIKeyQDUXTBIPWZOGJJ-UHFFFAOYSA-N
XLogP5.70
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.23
LogP ≤ 55.70
H-Bond Donors ≤ 51
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-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline (CID 69105884) is 2-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline is Nc1cccc(Cc2ccc(C(F)(F)F)cc2)c1-c1ccc(Br)cn1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is QDUXTBIPWZOGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N2/c20-15-8-9-17(25-11-15)18-13(2-1-3-16(18)24)10-12-4-6-14(7-5-12)19(21,22)23/h1-9,11H,10,24H2.
What are the key properties of 2-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline?
2-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 407.23 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 69105884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).