4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline

C11H7F3IN3O — CID 66342844

IUPAC4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ncncc2I)c(C(F)(F)F)c1
InChIInChI=1S/C11H7F3IN3O/c12-11(13,14)7-3-6(16)1-2-9(7)19-10-8(15)4-17-5-18-10/h1-5H,16H2
InChIKeyQHWJQMWKLQEBAC-UHFFFAOYSA-N
MW381.10 g/mol
LogP3.47
Rot. Bonds2

About 4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline

4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline (PubChem CID 66342844) has the molecular formula C11H7F3IN3O and a molecular weight of 381.10 g/mol. Its IUPAC name is 4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline
PubChem CID66342844
Molecular FormulaC11H7F3IN3O
Molecular Weight381.10 g/mol
Exact Mass380.96
IUPAC Name4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ncncc2I)c(C(F)(F)F)c1
InChIInChI=1S/C11H7F3IN3O/c12-11(13,14)7-3-6(16)1-2-9(7)19-10-8(15)4-17-5-18-10/h1-5H,16H2
InChIKeyQHWJQMWKLQEBAC-UHFFFAOYSA-N
XLogP3.47
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.10
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline (CID 66342844) is 4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline is Nc1ccc(Oc2ncncc2I)c(C(F)(F)F)c1.
What is the InChIKey of 4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline?
The InChIKey is QHWJQMWKLQEBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3IN3O/c12-11(13,14)7-3-6(16)1-2-9(7)19-10-8(15)4-17-5-18-10/h1-5H,16H2.
What are the key properties of 4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline?
4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline has a molecular weight of 381.10 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline is sourced from PubChem (CID 66342844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).