4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide

C14H21FN2O3 — CID 107458332

IUPAC4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide
SMILESCOC(C)(C)CCOCc1cc(C(=O)NN)ccc1F
InChIInChI=1S/C14H21FN2O3/c1-14(2,19-3)6-7-20-9-11-8-10(13(18)17-16)4-5-12(11)15/h4-5,8H,6-7,9,16H2,1-3H3,(H,17,18)
InChIKeyIWMMZHOYHCDMOX-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.76
Rot. Bonds7

About 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide

4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide (PubChem CID 107458332) has the molecular formula C14H21FN2O3 and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide.

Molecular Properties

Compound Name4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide
PubChem CID107458332
Molecular FormulaC14H21FN2O3
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Name4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide
SMILESCOC(C)(C)CCOCc1cc(C(=O)NN)ccc1F
InChIInChI=1S/C14H21FN2O3/c1-14(2,19-3)6-7-20-9-11-8-10(13(18)17-16)4-5-12(11)15/h4-5,8H,6-7,9,16H2,1-3H3,(H,17,18)
InChIKeyIWMMZHOYHCDMOX-UHFFFAOYSA-N
XLogP1.76
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-(3,3,3-trifluoropropoxymethyl)benzohydrazide
CID 107458270
4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide
CID 106665750
4-fluoro-3-(heptoxymethyl)benzohydrazide
CID 107458143
3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide
CID 106668386
N-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine
CID 107458042
N-(1-amino-2,4-dimethylpentan-2-yl)-4-fluoro-3-(2-methoxyethoxymethyl)benzamide
CID 119598512
4-fluoro-3-(2-hydroxyethoxymethyl)benzoic acid
CID 63072945
N-(2-amino-5-methoxyphenyl)-4-fluoro-3-(2-methoxyethoxymethyl)benzamide
CID 119421050
4-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(2-methoxyethoxymethyl)benzamide
CID 120947477
3-[(2,3-difluorophenoxy)methyl]-4-fluorobenzohydrazide
CID 107458205
4-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzohydrazide
CID 107458202
3-[[ethyl(methyl)amino]methyl]-4-fluorobenzohydrazide
CID 107458406

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide?
The IUPAC name of 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide (CID 107458332) is 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide.
What is the SMILES notation for 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide?
The canonical SMILES for 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide is COC(C)(C)CCOCc1cc(C(=O)NN)ccc1F.
What is the InChIKey of 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide?
The InChIKey is IWMMZHOYHCDMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3/c1-14(2,19-3)6-7-20-9-11-8-10(13(18)17-16)4-5-12(11)15/h4-5,8H,6-7,9,16H2,1-3H3,(H,17,18).
What are the key properties of 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide?
4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide has a molecular weight of 284.33 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide is sourced from PubChem (CID 107458332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).