1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine

C13H11BrF3N3 — CID 62749509

IUPAC1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine
SMILESCNCc1ccnc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C13H11BrF3N3/c1-18-7-9-4-5-19-12(20-9)10-3-2-8(14)6-11(10)13(15,16)17/h2-6,18H,7H2,1H3
InChIKeyXCGHFCLURAOCFO-UHFFFAOYSA-N
MW346.15 g/mol
LogP3.64
Rot. Bonds3

About 1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine

1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine (PubChem CID 62749509) has the molecular formula C13H11BrF3N3 and a molecular weight of 346.15 g/mol. Its IUPAC name is 1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine
PubChem CID62749509
Molecular FormulaC13H11BrF3N3
Molecular Weight346.15 g/mol
Exact Mass345.01
IUPAC Name1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine
SMILESCNCc1ccnc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C13H11BrF3N3/c1-18-7-9-4-5-19-12(20-9)10-3-2-8(14)6-11(10)13(15,16)17/h2-6,18H,7H2,1H3
InChIKeyXCGHFCLURAOCFO-UHFFFAOYSA-N
XLogP3.64
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine (CID 62749509) is 1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine is CNCc1ccnc(-c2ccc(Br)cc2C(F)(F)F)n1.
What is the InChIKey of 1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine?
The InChIKey is XCGHFCLURAOCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3/c1-18-7-9-4-5-19-12(20-9)10-3-2-8(14)6-11(10)13(15,16)17/h2-6,18H,7H2,1H3.
What are the key properties of 1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine?
1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine has a molecular weight of 346.15 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine is sourced from PubChem (CID 62749509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).