2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline

C12H9ClF3N3O — CID 118624651

IUPAC2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline
SMILESCOc1c(Cl)ncnc1-c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C12H9ClF3N3O/c1-20-10-9(18-5-19-11(10)13)7-4-6(12(14,15)16)2-3-8(7)17/h2-5H,17H2,1H3
InChIKeyFDQTWVAWVMBISG-UHFFFAOYSA-N
MW303.67 g/mol
LogP3.41
Rot. Bonds2

About 2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline

2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline (PubChem CID 118624651) has the molecular formula C12H9ClF3N3O and a molecular weight of 303.67 g/mol. Its IUPAC name is 2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline
PubChem CID118624651
Molecular FormulaC12H9ClF3N3O
Molecular Weight303.67 g/mol
Exact Mass303.04
IUPAC Name2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline
SMILESCOc1c(Cl)ncnc1-c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C12H9ClF3N3O/c1-20-10-9(18-5-19-11(10)13)7-4-6(12(14,15)16)2-3-8(7)17/h2-5H,17H2,1H3
InChIKeyFDQTWVAWVMBISG-UHFFFAOYSA-N
XLogP3.41
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline (CID 118624651) is 2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline is COc1c(Cl)ncnc1-c1cc(C(F)(F)F)ccc1N.
What is the InChIKey of 2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline?
The InChIKey is FDQTWVAWVMBISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O/c1-20-10-9(18-5-19-11(10)13)7-4-6(12(14,15)16)2-3-8(7)17/h2-5H,17H2,1H3.
What are the key properties of 2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline?
2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline has a molecular weight of 303.67 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-methoxypyrimidin-4-yl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 118624651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).