2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C15H9Cl3F3NO — CID 14772557

IUPAC2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C15H9Cl3F3NO/c16-10-4-5-11(17)13(18)12(10)14(23)22-7-8-2-1-3-9(6-8)15(19,20)21/h1-6H,7H2,(H,22,23)
InChIKeyXAVKQVYEAMDUJX-UHFFFAOYSA-N
MW382.60 g/mol
LogP5.60
Rot. Bonds3

About 2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 14772557) has the molecular formula C15H9Cl3F3NO and a molecular weight of 382.60 g/mol. Its IUPAC name is 2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID14772557
Molecular FormulaC15H9Cl3F3NO
Molecular Weight382.60 g/mol
Exact Mass380.97
IUPAC Name2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C15H9Cl3F3NO/c16-10-4-5-11(17)13(18)12(10)14(23)22-7-8-2-1-3-9(6-8)15(19,20)21/h1-6H,7H2,(H,22,23)
InChIKeyXAVKQVYEAMDUJX-UHFFFAOYSA-N
XLogP5.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.60
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 14772557) is 2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is O=C(NCc1cccc(C(F)(F)F)c1)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is XAVKQVYEAMDUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3F3NO/c16-10-4-5-11(17)13(18)12(10)14(23)22-7-8-2-1-3-9(6-8)15(19,20)21/h1-6H,7H2,(H,22,23).
What are the key properties of 2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 382.60 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichloro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 14772557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).