2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid

C19H17F3N4O3 — CID 67666920

IUPAC2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid
SMILESNN/C=N/c1cc(C(=O)C2(N)CC2(C(=O)O)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N4O3/c20-19(21,22)13-6-11(7-14(8-13)25-10-26-24)15(27)18(23)9-17(18,16(28)29)12-4-2-1-3-5-12/h1-8,10H,9,23-24H2,(H,25,26)(H,28,29)
InChIKeyIUWNIIRJQBMSRM-UHFFFAOYSA-N
MW406.36 g/mol
LogP2.13
Rot. Bonds6

About 2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid

2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid (PubChem CID 67666920) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid
PubChem CID67666920
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid
SMILESNN/C=N/c1cc(C(=O)C2(N)CC2(C(=O)O)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N4O3/c20-19(21,22)13-6-11(7-14(8-13)25-10-26-24)15(27)18(23)9-17(18,16(28)29)12-4-2-1-3-5-12/h1-8,10H,9,23-24H2,(H,25,26)(H,28,29)
InChIKeyIUWNIIRJQBMSRM-UHFFFAOYSA-N
XLogP2.13
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid (CID 67666920) is 2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid is NN/C=N/c1cc(C(=O)C2(N)CC2(C(=O)O)c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid?
The InChIKey is IUWNIIRJQBMSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c20-19(21,22)13-6-11(7-14(8-13)25-10-26-24)15(27)18(23)9-17(18,16(28)29)12-4-2-1-3-5-12/h1-8,10H,9,23-24H2,(H,25,26)(H,28,29).
What are the key properties of 2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid?
2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid has a molecular weight of 406.36 g/mol, XLogP of 2.13, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]-1-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67666920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).