4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate

C14H15F3N5O4- — CID 154493779

IUPAC4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate
SMILESNN/C=N/c1cccc(C(=O)NCC(=O)NC(CC(=O)[O-])C(F)(F)F)c1
InChIInChI=1S/C14H16F3N5O4/c15-14(16,17)10(5-12(24)25)22-11(23)6-19-13(26)8-2-1-3-9(4-8)20-7-21-18/h1-4,7,10H,5-6,18H2,(H,19,26)(H,20,21)(H,22,23)(H,24,25)/p-1
InChIKeyKWIFIAXUSVMKPO-UHFFFAOYSA-M
MW374.30 g/mol
LogP-1.27
Rot. Bonds8

About 4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate

4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate (PubChem CID 154493779) has the molecular formula C14H15F3N5O4- and a molecular weight of 374.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate
PubChem CID154493779
Molecular FormulaC14H15F3N5O4-
Molecular Weight374.30 g/mol
Exact Mass374.11
IUPAC Name4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate
SMILESNN/C=N/c1cccc(C(=O)NCC(=O)NC(CC(=O)[O-])C(F)(F)F)c1
InChIInChI=1S/C14H16F3N5O4/c15-14(16,17)10(5-12(24)25)22-11(23)6-19-13(26)8-2-1-3-9(4-8)20-7-21-18/h1-4,7,10H,5-6,18H2,(H,19,26)(H,20,21)(H,22,23)(H,24,25)/p-1
InChIKeyKWIFIAXUSVMKPO-UHFFFAOYSA-M
XLogP-1.27
TPSA148.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate?
The IUPAC name of 4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate (CID 154493779) is 4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate.
What is the SMILES notation for 4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate?
The canonical SMILES for 4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate is NN/C=N/c1cccc(C(=O)NCC(=O)NC(CC(=O)[O-])C(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate?
The InChIKey is KWIFIAXUSVMKPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16F3N5O4/c15-14(16,17)10(5-12(24)25)22-11(23)6-19-13(26)8-2-1-3-9(4-8)20-7-21-18/h1-4,7,10H,5-6,18H2,(H,19,26)(H,20,21)(H,22,23)(H,24,25)/p-1.
What are the key properties of 4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate?
4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate has a molecular weight of 374.30 g/mol, XLogP of -1.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate is sourced from PubChem (CID 154493779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).