4-hydrazinylbutyl 4-(trifluoromethyl)benzoate

C12H15F3N2O2 — CID 176908832

IUPAC4-hydrazinylbutyl 4-(trifluoromethyl)benzoate
SMILESNNCCCCOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)10-5-3-9(4-6-10)11(18)19-8-2-1-7-17-16/h3-6,17H,1-2,7-8,16H2
InChIKeyHDDZCIOAFKFKBR-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.11
Rot. Bonds6

About 4-hydrazinylbutyl 4-(trifluoromethyl)benzoate

4-hydrazinylbutyl 4-(trifluoromethyl)benzoate (PubChem CID 176908832) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 4-hydrazinylbutyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name4-hydrazinylbutyl 4-(trifluoromethyl)benzoate
PubChem CID176908832
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name4-hydrazinylbutyl 4-(trifluoromethyl)benzoate
SMILESNNCCCCOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)10-5-3-9(4-6-10)11(18)19-8-2-1-7-17-16/h3-6,17H,1-2,7-8,16H2
InChIKeyHDDZCIOAFKFKBR-UHFFFAOYSA-N
XLogP2.11
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate
CID 166910194
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
amino 4-(trifluoromethyl)benzoate
CID 23201930
octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 91726390
ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate
CID 162393415
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
sodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate
CID 160757102
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
tridecyl 4-tert-butylbenzoate
CID 91724016

Frequently Asked Questions

What is the IUPAC name of 4-hydrazinylbutyl 4-(trifluoromethyl)benzoate?
The IUPAC name of 4-hydrazinylbutyl 4-(trifluoromethyl)benzoate (CID 176908832) is 4-hydrazinylbutyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for 4-hydrazinylbutyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for 4-hydrazinylbutyl 4-(trifluoromethyl)benzoate is NNCCCCOC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-hydrazinylbutyl 4-(trifluoromethyl)benzoate?
The InChIKey is HDDZCIOAFKFKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)10-5-3-9(4-6-10)11(18)19-8-2-1-7-17-16/h3-6,17H,1-2,7-8,16H2.
What are the key properties of 4-hydrazinylbutyl 4-(trifluoromethyl)benzoate?
4-hydrazinylbutyl 4-(trifluoromethyl)benzoate has a molecular weight of 276.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydrazinylbutyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 176908832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).