2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide

C17H14BrF3N4O4 — CID 46523689

IUPAC2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NNC(=O)c1ccccc1Br
InChIInChI=1S/C17H14BrF3N4O4/c18-12-4-2-1-3-11(12)16(27)24-23-15(26)7-8-22-13-6-5-10(17(19,20)21)9-14(13)25(28)29/h1-6,9,22H,7-8H2,(H,23,26)(H,24,27)
InChIKeyCDLZJZRYZVJUJN-UHFFFAOYSA-N
MW475.22 g/mol
LogP3.64
Rot. Bonds6

About 2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide

2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide (PubChem CID 46523689) has the molecular formula C17H14BrF3N4O4 and a molecular weight of 475.22 g/mol. Its IUPAC name is 2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
PubChem CID46523689
Molecular FormulaC17H14BrF3N4O4
Molecular Weight475.22 g/mol
Exact Mass474.02
IUPAC Name2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NNC(=O)c1ccccc1Br
InChIInChI=1S/C17H14BrF3N4O4/c18-12-4-2-1-3-11(12)16(27)24-23-15(26)7-8-22-13-6-5-10(17(19,20)21)9-14(13)25(28)29/h1-6,9,22H,7-8H2,(H,23,26)(H,24,27)
InChIKeyCDLZJZRYZVJUJN-UHFFFAOYSA-N
XLogP3.64
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.22
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 55405694
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8966109
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
CID 55549465
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 9092335
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 51265088

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide?
The IUPAC name of 2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide (CID 46523689) is 2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide is O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NNC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide?
The InChIKey is CDLZJZRYZVJUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N4O4/c18-12-4-2-1-3-11(12)16(27)24-23-15(26)7-8-22-13-6-5-10(17(19,20)21)9-14(13)25(28)29/h1-6,9,22H,7-8H2,(H,23,26)(H,24,27).
What are the key properties of 2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide?
2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide has a molecular weight of 475.22 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide is sourced from PubChem (CID 46523689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).