4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide

C12H12F3N3O5 — CID 8869434

IUPAC4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide
SMILESC[C@](O)(CC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C12H12F3N3O5/c1-11(21,12(13,14)15)6-9(19)16-17-10(20)7-2-4-8(5-3-7)18(22)23/h2-5,21H,6H2,1H3,(H,16,19)(H,17,20)/t11-/m0/s1
InChIKeyXIXXVPOJSLTNRQ-NSHDSACASA-N
MW335.24 g/mol
LogP1.06
Rot. Bonds4

About 4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide

4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide (PubChem CID 8869434) has the molecular formula C12H12F3N3O5 and a molecular weight of 335.24 g/mol. Its IUPAC name is 4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide.

Molecular Properties

Compound Name4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide
PubChem CID8869434
Molecular FormulaC12H12F3N3O5
Molecular Weight335.24 g/mol
Exact Mass335.07
IUPAC Name4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide
SMILESC[C@](O)(CC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C12H12F3N3O5/c1-11(21,12(13,14)15)6-9(19)16-17-10(20)7-2-4-8(5-3-7)18(22)23/h2-5,21H,6H2,1H3,(H,16,19)(H,17,20)/t11-/m0/s1
InChIKeyXIXXVPOJSLTNRQ-NSHDSACASA-N
XLogP1.06
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 51.06
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'}

Analyze 4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-N'-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide
CID 9088080
N'-(2,2-dimethylpropanoyl)-4-nitrobenzohydrazide
CID 4927498
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
2,4-dimethyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide
CID 9084836
N'-[2-(2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4503208
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
N'-(3-cyclopentylpropanoyl)-4-nitrobenzohydrazide
CID 5418025
4-nitro-N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]benzohydrazide
CID 27678295
N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306
2-methyl-N'-(4-nitrobenzoyl)benzohydrazide
CID 3762572

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide?
The IUPAC name of 4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide (CID 8869434) is 4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide.
What is the SMILES notation for 4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide?
The canonical SMILES for 4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide is C[C@](O)(CC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of 4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide?
The InChIKey is XIXXVPOJSLTNRQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H12F3N3O5/c1-11(21,12(13,14)15)6-9(19)16-17-10(20)7-2-4-8(5-3-7)18(22)23/h2-5,21H,6H2,1H3,(H,16,19)(H,17,20)/t11-/m0/s1.
What are the key properties of 4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide?
4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide has a molecular weight of 335.24 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide is sourced from PubChem (CID 8869434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).