tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate

C13H16FN3O3 — CID 168533667

IUPACtert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(C=NNC(N)=O)c(F)c1
InChIInChI=1S/C13H16FN3O3/c1-13(2,3)20-11(18)8-4-5-9(10(14)6-8)7-16-17-12(15)19/h4-7H,1-3H3,(H3,15,17,19)
InChIKeyLGMAGQCTNRHMHL-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.78
Rot. Bonds3

About tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate

tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate (PubChem CID 168533667) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate
PubChem CID168533667
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Nametert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(C=NNC(N)=O)c(F)c1
InChIInChI=1S/C13H16FN3O3/c1-13(2,3)20-11(18)8-4-5-9(10(14)6-8)7-16-17-12(15)19/h4-7H,1-3H3,(H3,15,17,19)
InChIKeyLGMAGQCTNRHMHL-UHFFFAOYSA-N
XLogP1.78
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate
CID 168535840
(E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 135374941
[(2-fluoro-4-methylsulfonylphenyl)methylideneamino]urea
CID 168534018
tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 168577943
[[4-(bromomethyl)-2-fluorophenyl]methylideneamino]urea
CID 168533942
[(2,4-difluoro-5-methylphenyl)methylideneamino]urea
CID 168532545
methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate
CID 168908036
methyl 3-fluoro-4-[(E)-[(2-fluoro-3-methylbenzoyl)hydrazinylidene]methyl]benzoate
CID 168908057
tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate
CID 178183636
[(E)-(5-fluoro-2-methylphenyl)methylideneamino]urea
CID 103942661
tert-butyl 4-fluoro-3-formamidobenzoate
CID 168652276
[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate?
The IUPAC name of tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate (CID 168533667) is tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(C=NNC(N)=O)c(F)c1.
What is the InChIKey of tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate?
The InChIKey is LGMAGQCTNRHMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-13(2,3)20-11(18)8-4-5-9(10(14)6-8)7-16-17-12(15)19/h4-7H,1-3H3,(H3,15,17,19).
What are the key properties of tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate?
tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate has a molecular weight of 281.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate is sourced from PubChem (CID 168533667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).