3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile

C12H6F3IN4O — CID 64585082

IUPAC3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile
SMILESN#Cc1cc(N)c(Oc2nccc(C(F)(F)F)n2)c(I)c1
InChIInChI=1S/C12H6F3IN4O/c13-12(14,15)9-1-2-19-11(20-9)21-10-7(16)3-6(5-17)4-8(10)18/h1-4H,18H2
InChIKeyVUZIGLYNKFNUBK-UHFFFAOYSA-N
MW406.11 g/mol
LogP3.35
Rot. Bonds2

About 3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile

3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile (PubChem CID 64585082) has the molecular formula C12H6F3IN4O and a molecular weight of 406.11 g/mol. Its IUPAC name is 3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile
PubChem CID64585082
Molecular FormulaC12H6F3IN4O
Molecular Weight406.11 g/mol
Exact Mass405.95
IUPAC Name3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile
SMILESN#Cc1cc(N)c(Oc2nccc(C(F)(F)F)n2)c(I)c1
InChIInChI=1S/C12H6F3IN4O/c13-12(14,15)9-1-2-19-11(20-9)21-10-7(16)3-6(5-17)4-8(10)18/h1-4H,18H2
InChIKeyVUZIGLYNKFNUBK-UHFFFAOYSA-N
XLogP3.35
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.11
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-iodo-4-quinazolin-2-yloxybenzonitrile
CID 114789360
3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile
CID 83063135
2-pyrimidin-2-yloxy-4-(trifluoromethyl)pyrimidine
CID 172690256
3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile
CID 62937641
3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile
CID 112649781
3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile
CID 62940265
2-methoxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyaniline
CID 103202016
3-amino-4-(5-bromo-2-cyanophenoxy)-5-iodobenzonitrile
CID 114905361
3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile
CID 107280446
3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile
CID 65094163
3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile
CID 81278558
3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile
CID 103046241

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile?
The IUPAC name of 3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile (CID 64585082) is 3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile?
The canonical SMILES for 3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile is N#Cc1cc(N)c(Oc2nccc(C(F)(F)F)n2)c(I)c1.
What is the InChIKey of 3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile?
The InChIKey is VUZIGLYNKFNUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3IN4O/c13-12(14,15)9-1-2-19-11(20-9)21-10-7(16)3-6(5-17)4-8(10)18/h1-4H,18H2.
What are the key properties of 3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile?
3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile has a molecular weight of 406.11 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile is sourced from PubChem (CID 64585082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).