2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile

C14H8BrF4N3O2 — CID 22251779

IUPAC2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(CBr)c(C#N)cc2F)c1=O
InChIInChI=1S/C14H8BrF4N3O2/c1-21-11(14(17,18)19)4-12(23)22(13(21)24)10-3-7(5-15)8(6-20)2-9(10)16/h2-4H,5H2,1H3
InChIKeyYDIYJCPNBBRWJP-UHFFFAOYSA-N
MW406.13 g/mol
LogP2.46
Rot. Bonds2

About 2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile

2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (PubChem CID 22251779) has the molecular formula C14H8BrF4N3O2 and a molecular weight of 406.13 g/mol. Its IUPAC name is 2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
PubChem CID22251779
Molecular FormulaC14H8BrF4N3O2
Molecular Weight406.13 g/mol
Exact Mass404.97
IUPAC Name2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(CBr)c(C#N)cc2F)c1=O
InChIInChI=1S/C14H8BrF4N3O2/c1-21-11(14(17,18)19)4-12(23)22(13(21)24)10-3-7(5-15)8(6-20)2-9(10)16/h2-4H,5H2,1H3
InChIKeyYDIYJCPNBBRWJP-UHFFFAOYSA-N
XLogP2.46
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.13
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The IUPAC name of 2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (CID 22251779) is 2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(CBr)c(C#N)cc2F)c1=O.
What is the InChIKey of 2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The InChIKey is YDIYJCPNBBRWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF4N3O2/c1-21-11(14(17,18)19)4-12(23)22(13(21)24)10-3-7(5-15)8(6-20)2-9(10)16/h2-4H,5H2,1H3.
What are the key properties of 2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile has a molecular weight of 406.13 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 22251779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).