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

C13H12Cl2FN3O2 — CID 67350509

IUPAC3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]aniline
SMILESCOc1cc(OC)nc(C(F)c2c(Cl)ccc(Cl)c2N)n1
InChIInChI=1S/C13H12Cl2FN3O2/c1-20-8-5-9(21-2)19-13(18-8)11(16)10-6(14)3-4-7(15)12(10)17/h3-5,11H,17H2,1-2H3
InChIKeyISSFGDONNRHNMZ-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.44
Rot. Bonds4

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

3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]aniline (PubChem CID 67350509) has the molecular formula C13H12Cl2FN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]aniline.

Molecular Properties

Compound Name3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]aniline
PubChem CID67350509
Molecular FormulaC13H12Cl2FN3O2
Molecular Weight332.16 g/mol
Exact Mass331.03
IUPAC Name3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]aniline
SMILESCOc1cc(OC)nc(C(F)c2c(Cl)ccc(Cl)c2N)n1
InChIInChI=1S/C13H12Cl2FN3O2/c1-20-8-5-9(21-2)19-13(18-8)11(16)10-6(14)3-4-7(15)12(10)17/h3-5,11H,17H2,1-2H3
InChIKeyISSFGDONNRHNMZ-UHFFFAOYSA-N
XLogP3.44
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.44
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 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]aniline?
The IUPAC name of 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]aniline (CID 67350509) is 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]aniline.
What is the SMILES notation for 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]aniline?
The canonical SMILES for 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]aniline is COc1cc(OC)nc(C(F)c2c(Cl)ccc(Cl)c2N)n1.
What is the InChIKey of 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]aniline?
The InChIKey is ISSFGDONNRHNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FN3O2/c1-20-8-5-9(21-2)19-13(18-8)11(16)10-6(14)3-4-7(15)12(10)17/h3-5,11H,17H2,1-2H3.
What are the key properties of 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]aniline?
3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]aniline has a molecular weight of 332.16 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]aniline is sourced from PubChem (CID 67350509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).