2-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole

C14H13ClF4N2 — CID 175452311

IUPAC2-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole
SMILESCC(C)n1c(CCl)nc(C(F)(F)F)c1-c1ccccc1F
InChIInChI=1S/C14H13ClF4N2/c1-8(2)21-11(7-15)20-13(14(17,18)19)12(21)9-5-3-4-6-10(9)16/h3-6,8H,7H2,1-2H3
InChIKeyJERMXHJBWZFWDC-UHFFFAOYSA-N
MW320.72 g/mol
LogP5.03
Rot. Bonds3

About 2-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole

2-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole (PubChem CID 175452311) has the molecular formula C14H13ClF4N2 and a molecular weight of 320.72 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole
PubChem CID175452311
Molecular FormulaC14H13ClF4N2
Molecular Weight320.72 g/mol
Exact Mass320.07
IUPAC Name2-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole
SMILESCC(C)n1c(CCl)nc(C(F)(F)F)c1-c1ccccc1F
InChIInChI=1S/C14H13ClF4N2/c1-8(2)21-11(7-15)20-13(14(17,18)19)12(21)9-5-3-4-6-10(9)16/h3-6,8H,7H2,1-2H3
InChIKeyJERMXHJBWZFWDC-UHFFFAOYSA-N
XLogP5.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.72
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole?
The IUPAC name of 2-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole (CID 175452311) is 2-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 2-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole?
The canonical SMILES for 2-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole is CC(C)n1c(CCl)nc(C(F)(F)F)c1-c1ccccc1F.
What is the InChIKey of 2-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole?
The InChIKey is JERMXHJBWZFWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF4N2/c1-8(2)21-11(7-15)20-13(14(17,18)19)12(21)9-5-3-4-6-10(9)16/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole?
2-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole has a molecular weight of 320.72 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 175452311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).