4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid

C9H7F3N2O3 — CID 121432523

IUPAC4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid
SMILESNC(=NO)c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H7F3N2O3/c10-9(11,12)6-3-4(8(15)16)1-2-5(6)7(13)14-17/h1-3,17H,(H2,13,14)(H,15,16)
InChIKeyPBBMDHXMEAVBJI-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.50
Rot. Bonds2

About 4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid

4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid (PubChem CID 121432523) has the molecular formula C9H7F3N2O3 and a molecular weight of 248.16 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid
PubChem CID121432523
Molecular FormulaC9H7F3N2O3
Molecular Weight248.16 g/mol
Exact Mass248.04
IUPAC Name4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid
SMILESNC(=NO)c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H7F3N2O3/c10-9(11,12)6-3-4(8(15)16)1-2-5(6)7(13)14-17/h1-3,17H,(H2,13,14)(H,15,16)
InChIKeyPBBMDHXMEAVBJI-UHFFFAOYSA-N
XLogP1.50
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid (CID 121432523) is 4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid is NC(=NO)c1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid?
The InChIKey is PBBMDHXMEAVBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3/c10-9(11,12)6-3-4(8(15)16)1-2-5(6)7(13)14-17/h1-3,17H,(H2,13,14)(H,15,16).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid?
4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid has a molecular weight of 248.16 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 121432523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).