tert-butyl 2-fluoro-5-isocyanatobenzoate

C12H12FNO3 — CID 169355482

IUPACtert-butyl 2-fluoro-5-isocyanatobenzoate
SMILESCC(C)(C)OC(=O)c1cc(N=C=O)ccc1F
InChIInChI=1S/C12H12FNO3/c1-12(2,3)17-11(16)9-6-8(14-7-15)4-5-10(9)13/h4-6H,1-3H3
InChIKeyZPRMJRFZDQAMIC-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl 2-fluoro-5-isocyanatobenzoate

tert-butyl 2-fluoro-5-isocyanatobenzoate (PubChem CID 169355482) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is tert-butyl 2-fluoro-5-isocyanatobenzoate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-5-isocyanatobenzoate
PubChem CID169355482
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Nametert-butyl 2-fluoro-5-isocyanatobenzoate
SMILESCC(C)(C)OC(=O)c1cc(N=C=O)ccc1F
InChIInChI=1S/C12H12FNO3/c1-12(2,3)17-11(16)9-6-8(14-7-15)4-5-10(9)13/h4-6H,1-3H3
InChIKeyZPRMJRFZDQAMIC-UHFFFAOYSA-N
XLogP2.75
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-isocyanato-N-methylbenzamide
CID 169352917
tert-butyl 2-fluoro-5-sulfanylbenzoate
CID 107018184
tert-butyl 2-fluoro-5-formamidobenzoate
CID 168651707
methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate
CID 169353563
tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016
tert-butyl 2-fluoro-4-formylbenzoate
CID 86607392
tert-butyl 3-fluoronaphthalene-2-carboxylate
CID 133061227
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454
2-fluoro-4-isocyanatobenzoic acid
CID 169352074
tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate
CID 158323337
methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate
CID 169355226
tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169354113

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-5-isocyanatobenzoate?
The IUPAC name of tert-butyl 2-fluoro-5-isocyanatobenzoate (CID 169355482) is tert-butyl 2-fluoro-5-isocyanatobenzoate.
What is the SMILES notation for tert-butyl 2-fluoro-5-isocyanatobenzoate?
The canonical SMILES for tert-butyl 2-fluoro-5-isocyanatobenzoate is CC(C)(C)OC(=O)c1cc(N=C=O)ccc1F.
What is the InChIKey of tert-butyl 2-fluoro-5-isocyanatobenzoate?
The InChIKey is ZPRMJRFZDQAMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-12(2,3)17-11(16)9-6-8(14-7-15)4-5-10(9)13/h4-6H,1-3H3.
What are the key properties of tert-butyl 2-fluoro-5-isocyanatobenzoate?
tert-butyl 2-fluoro-5-isocyanatobenzoate has a molecular weight of 237.23 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-5-isocyanatobenzoate is sourced from PubChem (CID 169355482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).