carbamoyl 4-amino-2-fluorobenzoate

C8H7FN2O3 — CID 88539668

IUPACcarbamoyl 4-amino-2-fluorobenzoate
SMILESNC(=O)OC(=O)c1ccc(N)cc1F
InChIInChI=1S/C8H7FN2O3/c9-6-3-4(10)1-2-5(6)7(12)14-8(11)13/h1-3H,10H2,(H2,11,13)
InChIKeyJQQQSZBVKSCGRX-UHFFFAOYSA-N
MW198.15 g/mol
LogP0.64
Rot. Bonds1

About carbamoyl 4-amino-2-fluorobenzoate

carbamoyl 4-amino-2-fluorobenzoate (PubChem CID 88539668) has the molecular formula C8H7FN2O3 and a molecular weight of 198.15 g/mol. Its IUPAC name is carbamoyl 4-amino-2-fluorobenzoate.

Molecular Properties

Compound Namecarbamoyl 4-amino-2-fluorobenzoate
PubChem CID88539668
Molecular FormulaC8H7FN2O3
Molecular Weight198.15 g/mol
Exact Mass198.04
IUPAC Namecarbamoyl 4-amino-2-fluorobenzoate
SMILESNC(=O)OC(=O)c1ccc(N)cc1F
InChIInChI=1S/C8H7FN2O3/c9-6-3-4(10)1-2-5(6)7(12)14-8(11)13/h1-3H,10H2,(H2,11,13)
InChIKeyJQQQSZBVKSCGRX-UHFFFAOYSA-N
XLogP0.64
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 2,4-difluorobenzoate
CID 21202786
carbamoyl 4-amino-2-methylbenzoate
CID 88539769
3-fluoropropyl 4-amino-2-fluorobenzoate
CID 81113664
1-(4-amino-2-fluorophenyl)ethanone
CID 14621110
1-(4-amino-2-fluorophenyl)ethanone;hydrochloride
CID 118817764
4-amino-2-fluorobenzenecarbothioamide
CID 91875250
nonyl 4-amino-2-fluorobenzoate
CID 63450769
2-propoxyethyl 4-amino-2-fluorobenzoate
CID 55231855
2-(4-amino-2-fluorobenzoyl)oxybutanoic acid
CID 64661191
cyclohexylmethyl 4-amino-2-fluorobenzoate
CID 55125027
(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate
CID 102979055
3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate
CID 113337903

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-amino-2-fluorobenzoate?
The IUPAC name of carbamoyl 4-amino-2-fluorobenzoate (CID 88539668) is carbamoyl 4-amino-2-fluorobenzoate.
What is the SMILES notation for carbamoyl 4-amino-2-fluorobenzoate?
The canonical SMILES for carbamoyl 4-amino-2-fluorobenzoate is NC(=O)OC(=O)c1ccc(N)cc1F.
What is the InChIKey of carbamoyl 4-amino-2-fluorobenzoate?
The InChIKey is JQQQSZBVKSCGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O3/c9-6-3-4(10)1-2-5(6)7(12)14-8(11)13/h1-3H,10H2,(H2,11,13).
What are the key properties of carbamoyl 4-amino-2-fluorobenzoate?
carbamoyl 4-amino-2-fluorobenzoate has a molecular weight of 198.15 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-amino-2-fluorobenzoate is sourced from PubChem (CID 88539668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).