3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C14H6ClF7N4O2 — CID 87169250

IUPAC3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c3c2nc(C(F)(F)F)n3F)c1=O
InChIInChI=1S/C14H6ClF7N4O2/c1-24-7(13(16,17)18)4-8(27)25(12(24)28)6-3-2-5(15)10-9(6)23-11(26(10)22)14(19,20)21/h2-4H,1H3
InChIKeyQLKRTJNTKVGLQL-UHFFFAOYSA-N
MW430.67 g/mol
LogP3.31
Rot. Bonds1

About 3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 87169250) has the molecular formula C14H6ClF7N4O2 and a molecular weight of 430.67 g/mol. Its IUPAC name is 3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID87169250
Molecular FormulaC14H6ClF7N4O2
Molecular Weight430.67 g/mol
Exact Mass430.01
IUPAC Name3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c3c2nc(C(F)(F)F)n3F)c1=O
InChIInChI=1S/C14H6ClF7N4O2/c1-24-7(13(16,17)18)4-8(27)25(12(24)28)6-3-2-5(15)10-9(6)23-11(26(10)22)14(19,20)21/h2-4H,1H3
InChIKeyQLKRTJNTKVGLQL-UHFFFAOYSA-N
XLogP3.31
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.67
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 87169250) is 3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c3c2nc(C(F)(F)F)n3F)c1=O.
What is the InChIKey of 3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is QLKRTJNTKVGLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF7N4O2/c1-24-7(13(16,17)18)4-8(27)25(12(24)28)6-3-2-5(15)10-9(6)23-11(26(10)22)14(19,20)21/h2-4H,1H3.
What are the key properties of 3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 430.67 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-1-fluoro-2-(trifluoromethyl)benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 87169250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).