4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide

C15H18F3N5O — CID 154116079

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide
SMILESCCN1CCN(Cc2ccc(C(=O)N=[N+]=[N-])cc2C(F)(F)F)CC1
InChIInChI=1S/C15H18F3N5O/c1-2-22-5-7-23(8-6-22)10-12-4-3-11(14(24)20-21-19)9-13(12)15(16,17)18/h3-4,9H,2,5-8,10H2,1H3
InChIKeyBJCOFHSKICIYCS-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.29
Rot. Bonds4

About 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide

4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide (PubChem CID 154116079) has the molecular formula C15H18F3N5O and a molecular weight of 341.34 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide
PubChem CID154116079
Molecular FormulaC15H18F3N5O
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide
SMILESCCN1CCN(Cc2ccc(C(=O)N=[N+]=[N-])cc2C(F)(F)F)CC1
InChIInChI=1S/C15H18F3N5O/c1-2-22-5-7-23(8-6-22)10-12-4-3-11(14(24)20-21-19)9-13(12)15(16,17)18/h3-4,9H,2,5-8,10H2,1H3
InChIKeyBJCOFHSKICIYCS-UHFFFAOYSA-N
XLogP3.29
TPSA72.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-methylethenamine
CID 162601886
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022
N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 144889014
4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide
CID 135385738
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63067186
N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 154202170
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone
CID 157295677
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 59346396
4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 68690348
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(3-methylphenyl)acetamide
CID 144745028
[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate
CID 174951749

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide (CID 154116079) is 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide is CCN1CCN(Cc2ccc(C(=O)N=[N+]=[N-])cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide?
The InChIKey is BJCOFHSKICIYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O/c1-2-22-5-7-23(8-6-22)10-12-4-3-11(14(24)20-21-19)9-13(12)15(16,17)18/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide?
4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide has a molecular weight of 341.34 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide is sourced from PubChem (CID 154116079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).