tert-butyl 4-fluoro-3-formamidobenzoate

C12H14FNO3 — CID 168652276

IUPACtert-butyl 4-fluoro-3-formamidobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)c(NC=O)c1
InChIInChI=1S/C12H14FNO3/c1-12(2,3)17-11(16)8-4-5-9(13)10(6-8)14-7-15/h4-7H,1-3H3,(H,14,15)
InChIKeyRKWAIINJKWDXBC-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.35
Rot. Bonds3

About tert-butyl 4-fluoro-3-formamidobenzoate

tert-butyl 4-fluoro-3-formamidobenzoate (PubChem CID 168652276) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is tert-butyl 4-fluoro-3-formamidobenzoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-3-formamidobenzoate
PubChem CID168652276
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Nametert-butyl 4-fluoro-3-formamidobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)c(NC=O)c1
InChIInChI=1S/C12H14FNO3/c1-12(2,3)17-11(16)8-4-5-9(13)10(6-8)14-7-15/h4-7H,1-3H3,(H,14,15)
InChIKeyRKWAIINJKWDXBC-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 2-fluoro-5-formamidobenzoate
CID 168651707
tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate
CID 172979189
tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate
CID 139824302
(E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 135374941
methyl 3-tert-butyl-4-formamidobenzoate
CID 168652003
tert-butyl 4-acetamido-3-aminobenzoate
CID 11032294
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117455185
methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388148
methyl 4-bromo-3-formamidobenzoate
CID 122687075
tert-butyl 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167735853
tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate
CID 176905565

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-3-formamidobenzoate?
The IUPAC name of tert-butyl 4-fluoro-3-formamidobenzoate (CID 168652276) is tert-butyl 4-fluoro-3-formamidobenzoate.
What is the SMILES notation for tert-butyl 4-fluoro-3-formamidobenzoate?
The canonical SMILES for tert-butyl 4-fluoro-3-formamidobenzoate is CC(C)(C)OC(=O)c1ccc(F)c(NC=O)c1.
What is the InChIKey of tert-butyl 4-fluoro-3-formamidobenzoate?
The InChIKey is RKWAIINJKWDXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-12(2,3)17-11(16)8-4-5-9(13)10(6-8)14-7-15/h4-7H,1-3H3,(H,14,15).
What are the key properties of tert-butyl 4-fluoro-3-formamidobenzoate?
tert-butyl 4-fluoro-3-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 4-fluoro-3-formamidobenzoate is sourced from PubChem (CID 168652276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).