5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine

C11H14BrF3N4 — CID 66341887

IUPAC5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESFC(F)(F)CN1CCC(CNc2ncncc2Br)C1
InChIInChI=1S/C11H14BrF3N4/c12-9-4-16-7-18-10(9)17-3-8-1-2-19(5-8)6-11(13,14)15/h4,7-8H,1-3,5-6H2,(H,16,17,18)
InChIKeyREBHBYLOODPNIM-UHFFFAOYSA-N
MW339.16 g/mol
LogP2.54
Rot. Bonds4

About 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine

5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine (PubChem CID 66341887) has the molecular formula C11H14BrF3N4 and a molecular weight of 339.16 g/mol. Its IUPAC name is 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
PubChem CID66341887
Molecular FormulaC11H14BrF3N4
Molecular Weight339.16 g/mol
Exact Mass338.04
IUPAC Name5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESFC(F)(F)CN1CCC(CNc2ncncc2Br)C1
InChIInChI=1S/C11H14BrF3N4/c12-9-4-16-7-18-10(9)17-3-8-1-2-19(5-8)6-11(13,14)15/h4,7-8H,1-3,5-6H2,(H,16,17,18)
InChIKeyREBHBYLOODPNIM-UHFFFAOYSA-N
XLogP2.54
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine (CID 66341887) is 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine is FC(F)(F)CN1CCC(CNc2ncncc2Br)C1.
What is the InChIKey of 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is REBHBYLOODPNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N4/c12-9-4-16-7-18-10(9)17-3-8-1-2-19(5-8)6-11(13,14)15/h4,7-8H,1-3,5-6H2,(H,16,17,18).
What are the key properties of 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 339.16 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 66341887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).