ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid

C16H23F3N2O4 — CID 171932922

IUPACethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid
SMILESCCCCC(NN)c1ccc(C(=O)OCC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2.C2HF3O2/c1-3-5-6-13(16-15)11-7-9-12(10-8-11)14(17)18-4-2;3-2(4,5)1(6)7/h7-10,13,16H,3-6,15H2,1-2H3;(H,6,7)
InChIKeyLYLWPQGPNJEDII-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.19
Rot. Bonds7

About ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid

ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid (PubChem CID 171932922) has the molecular formula C16H23F3N2O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid
PubChem CID171932922
Molecular FormulaC16H23F3N2O4
Molecular Weight364.36 g/mol
Exact Mass364.16
IUPAC Nameethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid
SMILESCCCCC(NN)c1ccc(C(=O)OCC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2.C2HF3O2/c1-3-5-6-13(16-15)11-7-9-12(10-8-11)14(17)18-4-2;3-2(4,5)1(6)7/h7-10,13,16H,3-6,15H2,1-2H3;(H,6,7)
InChIKeyLYLWPQGPNJEDII-UHFFFAOYSA-N
XLogP3.19
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(1-hydrazinylpentyl)benzoate
CID 58856235
ethyl 4-(1-hydroxybutyl)benzoate
CID 67981039
1-(4-fluorophenyl)pentylhydrazine
CID 53402329
4-(1-hydrazinylpentyl)phenol
CID 53402339
methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate
CID 88905789
ethyl 4-(1-aminohexyl)benzoate
CID 57209566
[(1S)-1-phenylpentyl]hydrazine
CID 124537681
1-(4-butoxyphenyl)pentylhydrazine
CID 105293831
ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate
CID 146224133
1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate
CID 91727078
ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate
CID 143084603
ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate
CID 103830868

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid (CID 171932922) is ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid is CCCCC(NN)c1ccc(C(=O)OCC)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is LYLWPQGPNJEDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2.C2HF3O2/c1-3-5-6-13(16-15)11-7-9-12(10-8-11)14(17)18-4-2;3-2(4,5)1(6)7/h7-10,13,16H,3-6,15H2,1-2H3;(H,6,7).
What are the key properties of ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid?
ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 364.36 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).