2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine

C11H13ClF3N3 — CID 102786077

IUPAC2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCC1CCN(c2nccc(C(F)(F)F)n2)C1CCl
InChIInChI=1S/C11H13ClF3N3/c1-7-3-5-18(8(7)6-12)10-16-4-2-9(17-10)11(13,14)15/h2,4,7-8H,3,5-6H2,1H3
InChIKeyOZLHYKDQJLJKCR-UHFFFAOYSA-N
MW279.69 g/mol
LogP2.95
Rot. Bonds2

About 2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 102786077) has the molecular formula C11H13ClF3N3 and a molecular weight of 279.69 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID102786077
Molecular FormulaC11H13ClF3N3
Molecular Weight279.69 g/mol
Exact Mass279.08
IUPAC Name2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCC1CCN(c2nccc(C(F)(F)F)n2)C1CCl
InChIInChI=1S/C11H13ClF3N3/c1-7-3-5-18(8(7)6-12)10-16-4-2-9(17-10)11(13,14)15/h2,4,7-8H,3,5-6H2,1H3
InChIKeyOZLHYKDQJLJKCR-UHFFFAOYSA-N
XLogP2.95
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 102786077) is 2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine is CC1CCN(c2nccc(C(F)(F)F)n2)C1CCl.
What is the InChIKey of 2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is OZLHYKDQJLJKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3/c1-7-3-5-18(8(7)6-12)10-16-4-2-9(17-10)11(13,14)15/h2,4,7-8H,3,5-6H2,1H3.
What are the key properties of 2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 279.69 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 102786077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).