2-(N'-fluorocarbamimidoyl)benzoic acid

C8H7FN2O2 — CID 90761638

IUPAC2-(N'-fluorocarbamimidoyl)benzoic acid
SMILESNC(=NF)c1ccccc1C(=O)O
InChIInChI=1S/C8H7FN2O2/c9-11-7(10)5-3-1-2-4-6(5)8(12)13/h1-4H,(H2,10,11)(H,12,13)
InChIKeyJICFSSXHBPRWFV-UHFFFAOYSA-N
MW182.15 g/mol
LogP0.97
Rot. Bonds2

About 2-(N'-fluorocarbamimidoyl)benzoic acid

2-(N'-fluorocarbamimidoyl)benzoic acid (PubChem CID 90761638) has the molecular formula C8H7FN2O2 and a molecular weight of 182.15 g/mol. Its IUPAC name is 2-(N'-fluorocarbamimidoyl)benzoic acid.

Molecular Properties

Compound Name2-(N'-fluorocarbamimidoyl)benzoic acid
PubChem CID90761638
Molecular FormulaC8H7FN2O2
Molecular Weight182.15 g/mol
Exact Mass182.05
IUPAC Name2-(N'-fluorocarbamimidoyl)benzoic acid
SMILESNC(=NF)c1ccccc1C(=O)O
InChIInChI=1S/C8H7FN2O2/c9-11-7(10)5-3-1-2-4-6(5)8(12)13/h1-4H,(H2,10,11)(H,12,13)
InChIKeyJICFSSXHBPRWFV-UHFFFAOYSA-N
XLogP0.97
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
barium(2+);hydride;phthalic acid
CID 173000011
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
hydride;phthalic acid;rubidium(1+)
CID 173256629
magnesium;hydride;phthalic acid
CID 173000994
dilithium;hydride;phthalic acid
CID 173011412
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
formaldehyde;phthalic acid
CID 174659618
azane;phthalic acid;hydrochloride
CID 175440203

Frequently Asked Questions

What is the IUPAC name of 2-(N'-fluorocarbamimidoyl)benzoic acid?
The IUPAC name of 2-(N'-fluorocarbamimidoyl)benzoic acid (CID 90761638) is 2-(N'-fluorocarbamimidoyl)benzoic acid.
What is the SMILES notation for 2-(N'-fluorocarbamimidoyl)benzoic acid?
The canonical SMILES for 2-(N'-fluorocarbamimidoyl)benzoic acid is NC(=NF)c1ccccc1C(=O)O.
What is the InChIKey of 2-(N'-fluorocarbamimidoyl)benzoic acid?
The InChIKey is JICFSSXHBPRWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O2/c9-11-7(10)5-3-1-2-4-6(5)8(12)13/h1-4H,(H2,10,11)(H,12,13).
What are the key properties of 2-(N'-fluorocarbamimidoyl)benzoic acid?
2-(N'-fluorocarbamimidoyl)benzoic acid has a molecular weight of 182.15 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-fluorocarbamimidoyl)benzoic acid is sourced from PubChem (CID 90761638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).