1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole

C16H14ClF3N4 — CID 22170049

IUPAC1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole
SMILESCCCCc1cc(Cl)nc(-n2cnc3cc(C(F)(F)F)ccc32)n1
InChIInChI=1S/C16H14ClF3N4/c1-2-3-4-11-8-14(17)23-15(22-11)24-9-21-12-7-10(16(18,19)20)5-6-13(12)24/h5-9H,2-4H2,1H3
InChIKeyCEABXPXRPKPSAW-UHFFFAOYSA-N
MW354.76 g/mol
LogP4.83
Rot. Bonds4

About 1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole

1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole (PubChem CID 22170049) has the molecular formula C16H14ClF3N4 and a molecular weight of 354.76 g/mol. Its IUPAC name is 1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole
PubChem CID22170049
Molecular FormulaC16H14ClF3N4
Molecular Weight354.76 g/mol
Exact Mass354.09
IUPAC Name1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole
SMILESCCCCc1cc(Cl)nc(-n2cnc3cc(C(F)(F)F)ccc32)n1
InChIInChI=1S/C16H14ClF3N4/c1-2-3-4-11-8-14(17)23-15(22-11)24-9-21-12-7-10(16(18,19)20)5-6-13(12)24/h5-9H,2-4H2,1H3
InChIKeyCEABXPXRPKPSAW-UHFFFAOYSA-N
XLogP4.83
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole (CID 22170049) is 1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole is CCCCc1cc(Cl)nc(-n2cnc3cc(C(F)(F)F)ccc32)n1.
What is the InChIKey of 1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole?
The InChIKey is CEABXPXRPKPSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4/c1-2-3-4-11-8-14(17)23-15(22-11)24-9-21-12-7-10(16(18,19)20)5-6-13(12)24/h5-9H,2-4H2,1H3.
What are the key properties of 1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole?
1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole has a molecular weight of 354.76 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-6-chloropyrimidin-2-yl)-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 22170049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).