but-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine

C14H16ClF3N4 — CID 170722439

IUPACbut-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine
SMILESC=CCC.Cc1nc(C(F)(F)F)cn1Cc1ncc(Cl)cn1
InChIInChI=1S/C10H8ClF3N4.C4H8/c1-6-17-8(10(12,13)14)4-18(6)5-9-15-2-7(11)3-16-9;1-3-4-2/h2-4H,5H2,1H3;3H,1,4H2,2H3
InChIKeyQYXIBIVGRWHRSU-UHFFFAOYSA-N
MW332.76 g/mol
LogP4.28
Rot. Bonds3

About but-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine

but-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine (PubChem CID 170722439) has the molecular formula C14H16ClF3N4 and a molecular weight of 332.76 g/mol. Its IUPAC name is but-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Namebut-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine
PubChem CID170722439
Molecular FormulaC14H16ClF3N4
Molecular Weight332.76 g/mol
Exact Mass332.10
IUPAC Namebut-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine
SMILESC=CCC.Cc1nc(C(F)(F)F)cn1Cc1ncc(Cl)cn1
InChIInChI=1S/C10H8ClF3N4.C4H8/c1-6-17-8(10(12,13)14)4-18(6)5-9-15-2-7(11)3-16-9;1-3-4-2/h2-4H,5H2,1H3;3H,1,4H2,2H3
InChIKeyQYXIBIVGRWHRSU-UHFFFAOYSA-N
XLogP4.28
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine?
The IUPAC name of but-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine (CID 170722439) is but-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine.
What is the SMILES notation for but-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine?
The canonical SMILES for but-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine is C=CCC.Cc1nc(C(F)(F)F)cn1Cc1ncc(Cl)cn1.
What is the InChIKey of but-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine?
The InChIKey is QYXIBIVGRWHRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N4.C4H8/c1-6-17-8(10(12,13)14)4-18(6)5-9-15-2-7(11)3-16-9;1-3-4-2/h2-4H,5H2,1H3;3H,1,4H2,2H3.
What are the key properties of but-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine?
but-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine has a molecular weight of 332.76 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;5-chloro-2-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]pyrimidine is sourced from PubChem (CID 170722439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).