4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide

C5H5ClF3N3O — CID 174748788

IUPAC4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide
SMILESNC(=O)N1C=C(Cl)N(C(F)(F)F)C1
InChIInChI=1S/C5H5ClF3N3O/c6-3-1-11(4(10)13)2-12(3)5(7,8)9/h1H,2H2,(H2,10,13)
InChIKeyDDWYXNCZMAAQPT-UHFFFAOYSA-N
MW215.56 g/mol
LogP1.20
Rot. Bonds

About 4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide

4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide (PubChem CID 174748788) has the molecular formula C5H5ClF3N3O and a molecular weight of 215.56 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide.

Molecular Properties

Compound Name4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide
PubChem CID174748788
Molecular FormulaC5H5ClF3N3O
Molecular Weight215.56 g/mol
Exact Mass215.01
IUPAC Name4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide
SMILESNC(=O)N1C=C(Cl)N(C(F)(F)F)C1
InChIInChI=1S/C5H5ClF3N3O/c6-3-1-11(4(10)13)2-12(3)5(7,8)9/h1H,2H2,(H2,10,13)
InChIKeyDDWYXNCZMAAQPT-UHFFFAOYSA-N
XLogP1.20
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.56
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide?
The IUPAC name of 4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide (CID 174748788) is 4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide.
What is the SMILES notation for 4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide?
The canonical SMILES for 4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide is NC(=O)N1C=C(Cl)N(C(F)(F)F)C1.
What is the InChIKey of 4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide?
The InChIKey is DDWYXNCZMAAQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF3N3O/c6-3-1-11(4(10)13)2-12(3)5(7,8)9/h1H,2H2,(H2,10,13).
What are the key properties of 4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide?
4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide has a molecular weight of 215.56 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trifluoromethyl)-2H-imidazole-1-carboxamide is sourced from PubChem (CID 174748788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).