3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine

C13H11F4IN2 — CID 91488496

IUPAC3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine
SMILESCC1C(I)=CN=CN1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C13H11F4IN2/c1-8-12(18)5-19-7-20(8)6-9-10(13(15,16)17)3-2-4-11(9)14/h2-5,7-8H,6H2,1H3
InChIKeyGNNRIFZZZMYAPZ-UHFFFAOYSA-N
MW398.14 g/mol
LogP4.35
Rot. Bonds2

About 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine

3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine (PubChem CID 91488496) has the molecular formula C13H11F4IN2 and a molecular weight of 398.14 g/mol. Its IUPAC name is 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine.

Molecular Properties

Compound Name3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine
PubChem CID91488496
Molecular FormulaC13H11F4IN2
Molecular Weight398.14 g/mol
Exact Mass397.99
IUPAC Name3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine
SMILESCC1C(I)=CN=CN1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C13H11F4IN2/c1-8-12(18)5-19-7-20(8)6-9-10(13(15,16)17)3-2-4-11(9)14/h2-5,7-8H,6H2,1H3
InChIKeyGNNRIFZZZMYAPZ-UHFFFAOYSA-N
XLogP4.35
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.14
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine?
The IUPAC name of 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine (CID 91488496) is 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine.
What is the SMILES notation for 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine?
The canonical SMILES for 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine is CC1C(I)=CN=CN1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine?
The InChIKey is GNNRIFZZZMYAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4IN2/c1-8-12(18)5-19-7-20(8)6-9-10(13(15,16)17)3-2-4-11(9)14/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine?
3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine has a molecular weight of 398.14 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine is sourced from PubChem (CID 91488496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).