2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine

C12H9BrF3N3 — CID 55100560

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine
SMILESCNc1ccnc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C12H9BrF3N3/c1-17-10-4-5-18-11(19-10)8-3-2-7(13)6-9(8)12(14,15)16/h2-6H,1H3,(H,17,18,19)
InChIKeyVYSVYLOVBCZFQG-UHFFFAOYSA-N
MW332.12 g/mol
LogP3.97
Rot. Bonds2

About 2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine

2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine (PubChem CID 55100560) has the molecular formula C12H9BrF3N3 and a molecular weight of 332.12 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine
PubChem CID55100560
Molecular FormulaC12H9BrF3N3
Molecular Weight332.12 g/mol
Exact Mass330.99
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine
SMILESCNc1ccnc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C12H9BrF3N3/c1-17-10-4-5-18-11(19-10)8-3-2-7(13)6-9(8)12(14,15)16/h2-6H,1H3,(H,17,18,19)
InChIKeyVYSVYLOVBCZFQG-UHFFFAOYSA-N
XLogP3.97
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.12
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine (CID 55100560) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine is CNc1ccnc(-c2ccc(Br)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine?
The InChIKey is VYSVYLOVBCZFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3/c1-17-10-4-5-18-11(19-10)8-3-2-7(13)6-9(8)12(14,15)16/h2-6H,1H3,(H,17,18,19).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine?
2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine has a molecular weight of 332.12 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 55100560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).