tert-butyl 2-fluoro-5-formamidobenzoate

C12H14FNO3 — CID 168651707

IUPACtert-butyl 2-fluoro-5-formamidobenzoate
SMILESCC(C)(C)OC(=O)c1cc(NC=O)ccc1F
InChIInChI=1S/C12H14FNO3/c1-12(2,3)17-11(16)9-6-8(14-7-15)4-5-10(9)13/h4-7H,1-3H3,(H,14,15)
InChIKeyIFGYRUSCKLJWRG-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.35
Rot. Bonds3

About tert-butyl 2-fluoro-5-formamidobenzoate

tert-butyl 2-fluoro-5-formamidobenzoate (PubChem CID 168651707) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is tert-butyl 2-fluoro-5-formamidobenzoate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-5-formamidobenzoate
PubChem CID168651707
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Nametert-butyl 2-fluoro-5-formamidobenzoate
SMILESCC(C)(C)OC(=O)c1cc(NC=O)ccc1F
InChIInChI=1S/C12H14FNO3/c1-12(2,3)17-11(16)9-6-8(14-7-15)4-5-10(9)13/h4-7H,1-3H3,(H,14,15)
InChIKeyIFGYRUSCKLJWRG-UHFFFAOYSA-N
XLogP2.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-formamidobenzoate
CID 22291289
tert-butyl 4-fluoro-3-formamidobenzoate
CID 168652276
tert-butyl 2-fluoro-5-sulfanylbenzoate
CID 107018184
tert-butyl 2-fluoro-5-isocyanatobenzoate
CID 169355482
2-fluoro-N-(4-fluorophenyl)-5-formamidobenzamide
CID 166842297
tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016
tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate
CID 118427894
tert-butyl 2-fluoro-4-formylbenzoate
CID 86607392
tert-butyl 3-fluoronaphthalene-2-carboxylate
CID 133061227
methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate
CID 112753858
tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate
CID 18974691
[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 121000540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-5-formamidobenzoate?
The IUPAC name of tert-butyl 2-fluoro-5-formamidobenzoate (CID 168651707) is tert-butyl 2-fluoro-5-formamidobenzoate.
What is the SMILES notation for tert-butyl 2-fluoro-5-formamidobenzoate?
The canonical SMILES for tert-butyl 2-fluoro-5-formamidobenzoate is CC(C)(C)OC(=O)c1cc(NC=O)ccc1F.
What is the InChIKey of tert-butyl 2-fluoro-5-formamidobenzoate?
The InChIKey is IFGYRUSCKLJWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-12(2,3)17-11(16)9-6-8(14-7-15)4-5-10(9)13/h4-7H,1-3H3,(H,14,15).
What are the key properties of tert-butyl 2-fluoro-5-formamidobenzoate?
tert-butyl 2-fluoro-5-formamidobenzoate has a molecular weight of 239.25 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-5-formamidobenzoate is sourced from PubChem (CID 168651707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).