4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine

C15H14ClF3N2O — CID 19700343

IUPAC4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine
SMILESCC(C)OC(c1ccc(F)cc1)c1cncnc1C(F)(F)Cl
InChIInChI=1S/C15H14ClF3N2O/c1-9(2)22-13(10-3-5-11(17)6-4-10)12-7-20-8-21-14(12)15(16,18)19/h3-9,13H,1-2H3
InChIKeyRNYCYSXHSJGFKO-UHFFFAOYSA-N
MW330.74 g/mol
LogP4.42
Rot. Bonds5

About 4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine

4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine (PubChem CID 19700343) has the molecular formula C15H14ClF3N2O and a molecular weight of 330.74 g/mol. Its IUPAC name is 4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine.

Molecular Properties

Compound Name4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine
PubChem CID19700343
Molecular FormulaC15H14ClF3N2O
Molecular Weight330.74 g/mol
Exact Mass330.07
IUPAC Name4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine
SMILESCC(C)OC(c1ccc(F)cc1)c1cncnc1C(F)(F)Cl
InChIInChI=1S/C15H14ClF3N2O/c1-9(2)22-13(10-3-5-11(17)6-4-10)12-7-20-8-21-14(12)15(16,18)19/h3-9,13H,1-2H3
InChIKeyRNYCYSXHSJGFKO-UHFFFAOYSA-N
XLogP4.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 54.42
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 4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine?
The IUPAC name of 4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine (CID 19700343) is 4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine.
What is the SMILES notation for 4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine?
The canonical SMILES for 4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine is CC(C)OC(c1ccc(F)cc1)c1cncnc1C(F)(F)Cl.
What is the InChIKey of 4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine?
The InChIKey is RNYCYSXHSJGFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O/c1-9(2)22-13(10-3-5-11(17)6-4-10)12-7-20-8-21-14(12)15(16,18)19/h3-9,13H,1-2H3.
What are the key properties of 4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine?
4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine has a molecular weight of 330.74 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(difluoro)methyl]-5-[(4-fluorophenyl)-propan-2-yloxymethyl]pyrimidine is sourced from PubChem (CID 19700343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).