2-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide

C9H4ClF12N3O — CID 154135147

IUPAC2-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide
SMILESO=C(CCl)NC1=NC(C(F)(F)F)(C(F)(F)F)NC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4ClF12N3O/c10-1-2(26)23-3-4(6(11,12)13,7(14,15)16)25-5(24-3,8(17,18)19)9(20,21)22/h25H,1H2,(H,23,24,26)
InChIKeyRVNOEIZJJNSPPN-UHFFFAOYSA-N
MW433.58 g/mol
LogP3.03
Rot. Bonds1

About 2-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide

2-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide (PubChem CID 154135147) has the molecular formula C9H4ClF12N3O and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide
PubChem CID154135147
Molecular FormulaC9H4ClF12N3O
Molecular Weight433.58 g/mol
Exact Mass432.99
IUPAC Name2-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide
SMILESO=C(CCl)NC1=NC(C(F)(F)F)(C(F)(F)F)NC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4ClF12N3O/c10-1-2(26)23-3-4(6(11,12)13,7(14,15)16)25-5(24-3,8(17,18)19)9(20,21)22/h25H,1H2,(H,23,24,26)
InChIKeyRVNOEIZJJNSPPN-UHFFFAOYSA-N
XLogP3.03
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide?
The IUPAC name of 2-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide (CID 154135147) is 2-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide?
The canonical SMILES for 2-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide is O=C(CCl)NC1=NC(C(F)(F)F)(C(F)(F)F)NC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide?
The InChIKey is RVNOEIZJJNSPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF12N3O/c10-1-2(26)23-3-4(6(11,12)13,7(14,15)16)25-5(24-3,8(17,18)19)9(20,21)22/h25H,1H2,(H,23,24,26).
What are the key properties of 2-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide?
2-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide has a molecular weight of 433.58 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2,2,5,5-tetrakis(trifluoromethyl)-1H-imidazol-4-yl]acetamide is sourced from PubChem (CID 154135147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).