benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C19H18F3N3O4 — CID 130303006

IUPACbenzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C19H18F3N3O4/c20-19(21,22)16-12-15(25(27)28)6-7-17(16)23-8-10-24(11-9-23)18(26)29-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyFTZPJLIGUQQJDW-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.07
Rot. Bonds4

About benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 130303006) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID130303006
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Namebenzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C19H18F3N3O4/c20-19(21,22)16-12-15(25(27)28)6-7-17(16)23-8-10-24(11-9-23)18(26)29-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyFTZPJLIGUQQJDW-UHFFFAOYSA-N
XLogP4.07
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

furan-2-yl-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2917079
benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate
CID 178082041
1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 169178183
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
CID 169178020
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 130303006) is benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1.
What is the InChIKey of benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is FTZPJLIGUQQJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c20-19(21,22)16-12-15(25(27)28)6-7-17(16)23-8-10-24(11-9-23)18(26)29-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 409.36 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 130303006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).