2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide

C9H3BrCl3F6N2O- — CID 19849803

IUPAC2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide
SMILESNN(C(=O)C(F)(F)F)c1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl.[Br-]
InChIInChI=1S/C9H3Cl3F6N2O.BrH/c10-3-1-2(8(13,14)15)4(11)5(12)6(3)20(19)7(21)9(16,17)18;/h1H,19H2;1H/p-1
InChIKeyDOKQZSMJGYLAFH-UHFFFAOYSA-M
MW455.39 g/mol
LogP1.44
Rot. Bonds1

About 2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide

2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide (PubChem CID 19849803) has the molecular formula C9H3BrCl3F6N2O- and a molecular weight of 455.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide
PubChem CID19849803
Molecular FormulaC9H3BrCl3F6N2O-
Molecular Weight455.39 g/mol
Exact Mass452.84
IUPAC Name2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide
SMILESNN(C(=O)C(F)(F)F)c1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl.[Br-]
InChIInChI=1S/C9H3Cl3F6N2O.BrH/c10-3-1-2(8(13,14)15)4(11)5(12)6(3)20(19)7(21)9(16,17)18;/h1H,19H2;1H/p-1
InChIKeyDOKQZSMJGYLAFH-UHFFFAOYSA-M
XLogP1.44
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide?
The IUPAC name of 2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide (CID 19849803) is 2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide?
The canonical SMILES for 2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide is NN(C(=O)C(F)(F)F)c1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl.[Br-].
What is the InChIKey of 2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide?
The InChIKey is DOKQZSMJGYLAFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H3Cl3F6N2O.BrH/c10-3-1-2(8(13,14)15)4(11)5(12)6(3)20(19)7(21)9(16,17)18;/h1H,19H2;1H/p-1.
What are the key properties of 2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide?
2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide has a molecular weight of 455.39 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]acetohydrazide bromide is sourced from PubChem (CID 19849803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).