3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C14H6ClF7N4O2 — CID 87727529

IUPAC3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCc1c(C(F)(F)F)[nH]c(=O)n(-c2c(F)cc(Cl)c3nc(C(F)(F)F)[nH]c23)c1=O
InChIInChI=1S/C14H6ClF7N4O2/c1-3-9(13(17,18)19)25-12(28)26(10(3)27)8-5(16)2-4(15)6-7(8)24-11(23-6)14(20,21)22/h2H,1H3,(H,23,24)(H,25,28)
InChIKeyRYQRJCJIQQFTRC-UHFFFAOYSA-N
MW430.67 g/mol
LogP3.54
Rot. Bonds1

About 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 87727529) has the molecular formula C14H6ClF7N4O2 and a molecular weight of 430.67 g/mol. Its IUPAC name is 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID87727529
Molecular FormulaC14H6ClF7N4O2
Molecular Weight430.67 g/mol
Exact Mass430.01
IUPAC Name3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCc1c(C(F)(F)F)[nH]c(=O)n(-c2c(F)cc(Cl)c3nc(C(F)(F)F)[nH]c23)c1=O
InChIInChI=1S/C14H6ClF7N4O2/c1-3-9(13(17,18)19)25-12(28)26(10(3)27)8-5(16)2-4(15)6-7(8)24-11(23-6)14(20,21)22/h2H,1H3,(H,23,24)(H,25,28)
InChIKeyRYQRJCJIQQFTRC-UHFFFAOYSA-N
XLogP3.54
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.67
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 87727529) is 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is Cc1c(C(F)(F)F)[nH]c(=O)n(-c2c(F)cc(Cl)c3nc(C(F)(F)F)[nH]c23)c1=O.
What is the InChIKey of 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is RYQRJCJIQQFTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF7N4O2/c1-3-9(13(17,18)19)25-12(28)26(10(3)27)8-5(16)2-4(15)6-7(8)24-11(23-6)14(20,21)22/h2H,1H3,(H,23,24)(H,25,28).
What are the key properties of 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 430.67 g/mol, XLogP of 3.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 87727529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).