N-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide

C9H4BrClF7N2O- — CID 19849805

IUPACN-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide
SMILESNN(C(=O)C(F)(F)F)c1c(F)cc(C(F)(F)F)cc1Cl.[Br-]
InChIInChI=1S/C9H4ClF7N2O.BrH/c10-4-1-3(8(12,13)14)2-5(11)6(4)19(18)7(20)9(15,16)17;/h1-2H,18H2;1H/p-1
InChIKeyLKZKGMFQVBRMEZ-UHFFFAOYSA-M
MW404.49 g/mol
LogP0.27
Rot. Bonds1

About N-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide

N-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide (PubChem CID 19849805) has the molecular formula C9H4BrClF7N2O- and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide.

Molecular Properties

Compound NameN-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide
PubChem CID19849805
Molecular FormulaC9H4BrClF7N2O-
Molecular Weight404.49 g/mol
Exact Mass402.91
IUPAC NameN-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide
SMILESNN(C(=O)C(F)(F)F)c1c(F)cc(C(F)(F)F)cc1Cl.[Br-]
InChIInChI=1S/C9H4ClF7N2O.BrH/c10-4-1-3(8(12,13)14)2-5(11)6(4)19(18)7(20)9(15,16)17;/h1-2H,18H2;1H/p-1
InChIKeyLKZKGMFQVBRMEZ-UHFFFAOYSA-M
XLogP0.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', '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 N-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide?
The IUPAC name of N-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide (CID 19849805) is N-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide.
What is the SMILES notation for N-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide?
The canonical SMILES for N-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide is NN(C(=O)C(F)(F)F)c1c(F)cc(C(F)(F)F)cc1Cl.[Br-].
What is the InChIKey of N-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide?
The InChIKey is LKZKGMFQVBRMEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H4ClF7N2O.BrH/c10-4-1-3(8(12,13)14)2-5(11)6(4)19(18)7(20)9(15,16)17;/h1-2H,18H2;1H/p-1.
What are the key properties of N-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide?
N-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide has a molecular weight of 404.49 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide is sourced from PubChem (CID 19849805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).