5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide

C13H17F3N4O — CID 151099376

IUPAC5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide
SMILESNNC(=O)c1cc(CN2CCNCC2)ccc1C(F)(F)F
InChIInChI=1S/C13H17F3N4O/c14-13(15,16)11-2-1-9(7-10(11)12(21)19-17)8-20-5-3-18-4-6-20/h1-2,7,18H,3-6,8,17H2,(H,19,21)
InChIKeyMNUKRHGRBJIKID-UHFFFAOYSA-N
MW302.30 g/mol
LogP0.71
Rot. Bonds3

About 5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide

5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide (PubChem CID 151099376) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide.

Molecular Properties

Compound Name5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide
PubChem CID151099376
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide
SMILESNNC(=O)c1cc(CN2CCNCC2)ccc1C(F)(F)F
InChIInChI=1S/C13H17F3N4O/c14-13(15,16)11-2-1-9(7-10(11)12(21)19-17)8-20-5-3-18-4-6-20/h1-2,7,18H,3-6,8,17H2,(H,19,21)
InChIKeyMNUKRHGRBJIKID-UHFFFAOYSA-N
XLogP0.71
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221627
2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 135203299
tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 174629991
2-(1,4-diazepan-1-ylmethyl)furan-3-carbohydrazide
CID 63577489
4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117442103
2-butyl-5-(piperazin-1-ylmethyl)benzamide
CID 174560314
butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 135387861
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
N-methyl-4-(piperazin-1-ylmethyl)benzamide
CID 82166251
1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 134413230
5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid
CID 158226467
tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 159764527

Frequently Asked Questions

What is the IUPAC name of 5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide?
The IUPAC name of 5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide (CID 151099376) is 5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide.
What is the SMILES notation for 5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide?
The canonical SMILES for 5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide is NNC(=O)c1cc(CN2CCNCC2)ccc1C(F)(F)F.
What is the InChIKey of 5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide?
The InChIKey is MNUKRHGRBJIKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c14-13(15,16)11-2-1-9(7-10(11)12(21)19-17)8-20-5-3-18-4-6-20/h1-2,7,18H,3-6,8,17H2,(H,19,21).
What are the key properties of 5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide?
5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide has a molecular weight of 302.30 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 151099376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).