6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline

C13H12F3N3O2 — CID 67350155

IUPAC6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline
SMILESCOc1cc(OC)nc(C(F)c2ccc(F)c(F)c2N)n1
InChIInChI=1S/C13H12F3N3O2/c1-20-8-5-9(21-2)19-13(18-8)10(15)6-3-4-7(14)11(16)12(6)17/h3-5,10H,17H2,1-2H3
InChIKeyXDOWMVMDKXNPRQ-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.41
Rot. Bonds4

About 6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline

6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline (PubChem CID 67350155) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline.

Molecular Properties

Compound Name6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline
PubChem CID67350155
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline
SMILESCOc1cc(OC)nc(C(F)c2ccc(F)c(F)c2N)n1
InChIInChI=1S/C13H12F3N3O2/c1-20-8-5-9(21-2)19-13(18-8)10(15)6-3-4-7(14)11(16)12(6)17/h3-5,10H,17H2,1-2H3
InChIKeyXDOWMVMDKXNPRQ-UHFFFAOYSA-N
XLogP2.41
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline?
The IUPAC name of 6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline (CID 67350155) is 6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline.
What is the SMILES notation for 6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline?
The canonical SMILES for 6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline is COc1cc(OC)nc(C(F)c2ccc(F)c(F)c2N)n1.
What is the InChIKey of 6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline?
The InChIKey is XDOWMVMDKXNPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-20-8-5-9(21-2)19-13(18-8)10(15)6-3-4-7(14)11(16)12(6)17/h3-5,10H,17H2,1-2H3.
What are the key properties of 6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline?
6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline has a molecular weight of 299.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline is sourced from PubChem (CID 67350155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).