3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C22H14F8N4O9 — CID 172966367

IUPAC3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCc1nc(-c2cc(F)cc(C(=O)O)c2)no1.N/C(=N\O)c1cc(F)cc(C(=O)O)c1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H7FN2O3.C8H7FN2O3.C4F6O3/c1-5-12-9(13-16-5)6-2-7(10(14)15)4-8(11)3-6;9-6-2-4(7(10)11-14)1-5(3-6)8(12)13;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4H,1H3,(H,14,15);1-3,14H,(H2,10,11)(H,12,13);
InChIKeyMKYCQLOFPQYSLJ-UHFFFAOYSA-N
MW630.36 g/mol
LogP3.68
Rot. Bonds4

About 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 172966367) has the molecular formula C22H14F8N4O9 and a molecular weight of 630.36 g/mol. Its IUPAC name is 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID172966367
Molecular FormulaC22H14F8N4O9
Molecular Weight630.36 g/mol
Exact Mass630.06
IUPAC Name3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCc1nc(-c2cc(F)cc(C(=O)O)c2)no1.N/C(=N\O)c1cc(F)cc(C(=O)O)c1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H7FN2O3.C8H7FN2O3.C4F6O3/c1-5-12-9(13-16-5)6-2-7(10(14)15)4-8(11)3-6;9-6-2-4(7(10)11-14)1-5(3-6)8(12)13;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4H,1H3,(H,14,15);1-3,14H,(H2,10,11)(H,12,13);
InChIKeyMKYCQLOFPQYSLJ-UHFFFAOYSA-N
XLogP3.68
TPSA215.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.36
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 172965476
3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid
CID 176800034
3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid
CID 172919480
methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 142582139
ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79474278
3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid
CID 164526864
1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide
CID 161114035
2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidine-5-carboxylic acid
CID 68554341
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
CID 159455674
4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid
CID 169094894
ethyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429626
2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenol
CID 135449004

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 172966367) is 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is Cc1nc(-c2cc(F)cc(C(=O)O)c2)no1.N/C(=N\O)c1cc(F)cc(C(=O)O)c1.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is MKYCQLOFPQYSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O3.C8H7FN2O3.C4F6O3/c1-5-12-9(13-16-5)6-2-7(10(14)15)4-8(11)3-6;9-6-2-4(7(10)11-14)1-5(3-6)8(12)13;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4H,1H3,(H,14,15);1-3,14H,(H2,10,11)(H,12,13);.
What are the key properties of 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 630.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 172966367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).