5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine

C9H10ClF3N2O — CID 83185837

IUPAC5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine
SMILESCc1nc(OC(C)C(F)(F)F)ncc1CCl
InChIInChI=1S/C9H10ClF3N2O/c1-5-7(3-10)4-14-8(15-5)16-6(2)9(11,12)13/h4,6H,3H2,1-2H3
InChIKeyOIIQTHLBDJUNQW-UHFFFAOYSA-N
MW254.64 g/mol
LogP2.85
Rot. Bonds3

About 5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine

5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine (PubChem CID 83185837) has the molecular formula C9H10ClF3N2O and a molecular weight of 254.64 g/mol. Its IUPAC name is 5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine
PubChem CID83185837
Molecular FormulaC9H10ClF3N2O
Molecular Weight254.64 g/mol
Exact Mass254.04
IUPAC Name5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine
SMILESCc1nc(OC(C)C(F)(F)F)ncc1CCl
InChIInChI=1S/C9H10ClF3N2O/c1-5-7(3-10)4-14-8(15-5)16-6(2)9(11,12)13/h4,6H,3H2,1-2H3
InChIKeyOIIQTHLBDJUNQW-UHFFFAOYSA-N
XLogP2.85
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 52.85
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 5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine?
The IUPAC name of 5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine (CID 83185837) is 5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine is Cc1nc(OC(C)C(F)(F)F)ncc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine?
The InChIKey is OIIQTHLBDJUNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O/c1-5-7(3-10)4-14-8(15-5)16-6(2)9(11,12)13/h4,6H,3H2,1-2H3.
What are the key properties of 5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine?
5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine has a molecular weight of 254.64 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine is sourced from PubChem (CID 83185837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).