3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide

C9H4Cl4F3NO — CID 18185820

IUPAC3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide
SMILESO=C(NC(Cl)C(F)(F)F)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C9H4Cl4F3NO/c10-4-1-3(2-5(11)6(4)12)7(18)17-8(13)9(14,15)16/h1-2,8H,(H,17,18)
InChIKeyQCSCJTFTXMDXPJ-UHFFFAOYSA-N
MW340.94 g/mol
LogP4.50
Rot. Bonds2

About 3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide

3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide (PubChem CID 18185820) has the molecular formula C9H4Cl4F3NO and a molecular weight of 340.94 g/mol. Its IUPAC name is 3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide
PubChem CID18185820
Molecular FormulaC9H4Cl4F3NO
Molecular Weight340.94 g/mol
Exact Mass338.90
IUPAC Name3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide
SMILESO=C(NC(Cl)C(F)(F)F)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C9H4Cl4F3NO/c10-4-1-3(2-5(11)6(4)12)7(18)17-8(13)9(14,15)16/h1-2,8H,(H,17,18)
InChIKeyQCSCJTFTXMDXPJ-UHFFFAOYSA-N
XLogP4.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.94
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide (CID 18185820) is 3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide is O=C(NC(Cl)C(F)(F)F)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide?
The InChIKey is QCSCJTFTXMDXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl4F3NO/c10-4-1-3(2-5(11)6(4)12)7(18)17-8(13)9(14,15)16/h1-2,8H,(H,17,18).
What are the key properties of 3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide?
3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide has a molecular weight of 340.94 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trichloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 18185820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).