2-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole

C13H12ClF3N2 — CID 62116289

IUPAC2-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole
SMILESFC(F)(F)c1ccc(CC(Cl)Cc2ncc[nH]2)cc1
InChIInChI=1S/C13H12ClF3N2/c14-11(8-12-18-5-6-19-12)7-9-1-3-10(4-2-9)13(15,16)17/h1-6,11H,7-8H2,(H,18,19)
InChIKeyPHVAIRJJTNXIGP-UHFFFAOYSA-N
MW288.70 g/mol
LogP3.82
Rot. Bonds4

About 2-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole

2-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole (PubChem CID 62116289) has the molecular formula C13H12ClF3N2 and a molecular weight of 288.70 g/mol. Its IUPAC name is 2-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole.

Molecular Properties

Compound Name2-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole
PubChem CID62116289
Molecular FormulaC13H12ClF3N2
Molecular Weight288.70 g/mol
Exact Mass288.06
IUPAC Name2-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole
SMILESFC(F)(F)c1ccc(CC(Cl)Cc2ncc[nH]2)cc1
InChIInChI=1S/C13H12ClF3N2/c14-11(8-12-18-5-6-19-12)7-9-1-3-10(4-2-9)13(15,16)17/h1-6,11H,7-8H2,(H,18,19)
InChIKeyPHVAIRJJTNXIGP-UHFFFAOYSA-N
XLogP3.82
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.70
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole?
The IUPAC name of 2-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole (CID 62116289) is 2-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole.
What is the SMILES notation for 2-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole?
The canonical SMILES for 2-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole is FC(F)(F)c1ccc(CC(Cl)Cc2ncc[nH]2)cc1.
What is the InChIKey of 2-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole?
The InChIKey is PHVAIRJJTNXIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2/c14-11(8-12-18-5-6-19-12)7-9-1-3-10(4-2-9)13(15,16)17/h1-6,11H,7-8H2,(H,18,19).
What are the key properties of 2-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole?
2-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole has a molecular weight of 288.70 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-[4-(trifluoromethyl)phenyl]propyl]-1H-imidazole is sourced from PubChem (CID 62116289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).