N-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide

C20H27FN2O2 — CID 67921828

IUPACN-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide
SMILESCCCC#CCCCC(=O)NN(C(=O)c1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C20H27FN2O2/c1-5-6-7-8-9-10-14-18(24)22-23(20(2,3)4)19(25)16-12-11-13-17(21)15-16/h11-13,15H,5-6,9-10,14H2,1-4H3,(H,22,24)
InChIKeyZJCCUYZNNLEXQU-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.07
Rot. Bonds5

About N-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide

N-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide (PubChem CID 67921828) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is N-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide.

Molecular Properties

Compound NameN-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide
PubChem CID67921828
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC NameN-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide
SMILESCCCC#CCCCC(=O)NN(C(=O)c1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C20H27FN2O2/c1-5-6-7-8-9-10-14-18(24)22-23(20(2,3)4)19(25)16-12-11-13-17(21)15-16/h11-13,15H,5-6,9-10,14H2,1-4H3,(H,22,24)
InChIKeyZJCCUYZNNLEXQU-UHFFFAOYSA-N
XLogP4.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.07
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

N-tert-butyl-3-fluoro-N'-nonanoylbenzohydrazide
CID 57220641
N'-but-3-enoyl-N-tert-butyl-3-fluorobenzohydrazide
CID 67922185
N-tert-butyl-N'-hept-3-ynoyl-3-methylbenzohydrazide
CID 67921953
N'-tert-butyl-3-fluoro-N'-hept-2-ynoylbenzohydrazide
CID 67922133
N'-tert-butyl-N'-decanoyl-3-fluorobenzohydrazide
CID 67922216
N'-tert-butyl-3-fluoro-N'-pent-2-ynoylbenzohydrazide
CID 67922013
N-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide
CID 67921840
N-tert-butyl-N'-propanoylbenzohydrazide
CID 57065241
3-fluoro-N-[3-[(3-fluorobenzoyl)amino]-2,2-dimethylpropyl]benzamide
CID 2168496
3-fluoro-N-octadecylbenzamide
CID 91711883
3-fluoro-N,N-di(nonyl)benzamide
CID 533098
N-[2-(butylamino)-2-oxoethyl]-3-fluorobenzamide
CID 78784679

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide?
The IUPAC name of N-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide (CID 67921828) is N-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide.
What is the SMILES notation for N-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide?
The canonical SMILES for N-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide is CCCC#CCCCC(=O)NN(C(=O)c1cccc(F)c1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide?
The InChIKey is ZJCCUYZNNLEXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-5-6-7-8-9-10-14-18(24)22-23(20(2,3)4)19(25)16-12-11-13-17(21)15-16/h11-13,15H,5-6,9-10,14H2,1-4H3,(H,22,24).
What are the key properties of N-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide?
N-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide has a molecular weight of 346.45 g/mol, XLogP of 4.07, 5 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'-non-5-ynoylbenzohydrazide is sourced from PubChem (CID 67921828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).