4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline

C12H9BrF3N3 — CID 55109677

IUPAC4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCc1ccncn1
InChIInChI=1S/C12H9BrF3N3/c13-8-1-2-11(10(5-8)12(14,15)16)18-6-9-3-4-17-7-19-9/h1-5,7,18H,6H2
InChIKeyOFLVEFMNTDRTJC-UHFFFAOYSA-N
MW332.12 g/mol
LogP3.87
Rot. Bonds3

About 4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline

4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline (PubChem CID 55109677) has the molecular formula C12H9BrF3N3 and a molecular weight of 332.12 g/mol. Its IUPAC name is 4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline
PubChem CID55109677
Molecular FormulaC12H9BrF3N3
Molecular Weight332.12 g/mol
Exact Mass330.99
IUPAC Name4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCc1ccncn1
InChIInChI=1S/C12H9BrF3N3/c13-8-1-2-11(10(5-8)12(14,15)16)18-6-9-3-4-17-7-19-9/h1-5,7,18H,6H2
InChIKeyOFLVEFMNTDRTJC-UHFFFAOYSA-N
XLogP3.87
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.12
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline
CID 62749598
4-bromo-N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 79493309
4-bromo-N-[(4-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 60790630
4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 65484002
N-benzyl-4-bromo-2-(trifluoromethyl)aniline
CID 60792374
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
2,4-difluoro-N-(pyrimidin-4-ylmethyl)aniline
CID 62759682
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
4-bromo-N-(2-pyridin-2-ylethyl)-2-(trifluoromethyl)aniline
CID 60864182
4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline
CID 65477978
4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 60791438
4-[[4-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 60790628

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline (CID 55109677) is 4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)ccc1NCc1ccncn1.
What is the InChIKey of 4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline?
The InChIKey is OFLVEFMNTDRTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3/c13-8-1-2-11(10(5-8)12(14,15)16)18-6-9-3-4-17-7-19-9/h1-5,7,18H,6H2.
What are the key properties of 4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline has a molecular weight of 332.12 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 55109677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).