(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid

C16H13F3N2O4 — CID 167762216

IUPAC(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12N2O2.C2HF3O2/c15-13(16)10-6-8-12(9-7-10)18-14(17)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-9H,(H3,15,16);(H,6,7)
InChIKeyMQYWRDBWSVLVLO-UHFFFAOYSA-N
MW354.28 g/mol
LogP2.82
Rot. Bonds3

About (4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid

(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid (PubChem CID 167762216) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
PubChem CID167762216
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Name(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12N2O2.C2HF3O2/c15-13(16)10-6-8-12(9-7-10)18-14(17)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-9H,(H3,15,16);(H,6,7)
InChIKeyMQYWRDBWSVLVLO-UHFFFAOYSA-N
XLogP2.82
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
(4-carbamimidoylphenyl) 2-fluorobenzoate
CID 10445218
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid
CID 152782055
2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456314
(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate
CID 6438970
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 74982995
benzenecarboximidamide;sulfane
CID 172701796
(2-benzoyl-4-carbamimidoylphenyl) benzoate
CID 13106796
(4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid
CID 167797553
2-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 159370745

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid (CID 167762216) is (4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is MQYWRDBWSVLVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2.C2HF3O2/c15-13(16)10-6-8-12(9-7-10)18-14(17)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-9H,(H3,15,16);(H,6,7).
What are the key properties of (4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid?
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 354.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167762216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).