N'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide

C18H23FN2O2 — CID 67922133

IUPACN'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide
SMILESCCCCC#CC(=O)N(NC(=O)c1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C18H23FN2O2/c1-5-6-7-8-12-16(22)21(18(2,3)4)20-17(23)14-10-9-11-15(19)13-14/h9-11,13H,5-7H2,1-4H3,(H,20,23)
InChIKeyDIHBCZZJVNCPRR-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.29
Rot. Bonds3

About N'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide

N'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide (PubChem CID 67922133) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is N'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide
PubChem CID67922133
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC NameN'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide
SMILESCCCCC#CC(=O)N(NC(=O)c1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C18H23FN2O2/c1-5-6-7-8-12-16(22)21(18(2,3)4)20-17(23)14-10-9-11-15(19)13-14/h9-11,13H,5-7H2,1-4H3,(H,20,23)
InChIKeyDIHBCZZJVNCPRR-UHFFFAOYSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 91711883
N'-butyl-3-fluorobenzohydrazide
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N'-tert-butyl-3-methyl-N'-octanoylbenzohydrazide
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N-tert-butyl-N'-(3-fluorobenzoyl)-4-methylthiadiazole-5-carbohydrazide
CID 44608867
3-fluoro-N-[3-[(3-fluorobenzoyl)amino]-2,2-dimethylpropyl]benzamide
CID 2168496
3-fluoro-N-hydroxybenzamide
CID 5082377
N-[2-(butylamino)-2-oxoethyl]-3-fluorobenzamide
CID 78784679
N'-(2-tert-butylundecanoyl)-3-fluorobenzohydrazide
CID 67922236

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide?
The IUPAC name of N'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide (CID 67922133) is N'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide.
What is the SMILES notation for N'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide?
The canonical SMILES for N'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide is CCCCC#CC(=O)N(NC(=O)c1cccc(F)c1)C(C)(C)C.
What is the InChIKey of N'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide?
The InChIKey is DIHBCZZJVNCPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-5-6-7-8-12-16(22)21(18(2,3)4)20-17(23)14-10-9-11-15(19)13-14/h9-11,13H,5-7H2,1-4H3,(H,20,23).
What are the key properties of N'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide?
N'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide has a molecular weight of 318.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide is sourced from PubChem (CID 67922133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).