methyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate

C15H16F5N3O4 — CID 175559386

IUPACmethyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(F)C(F)(F)C(F)F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16F5N3O4/c1-27-12(24)10-3-2-9(8-11(10)23(25)26)21-4-6-22(7-5-21)14(18)15(19,20)13(16)17/h2-3,8,13-14H,4-7H2,1H3
InChIKeyCSSBTYKJOOOMIY-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.70
Rot. Bonds6

About methyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate

methyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate (PubChem CID 175559386) has the molecular formula C15H16F5N3O4 and a molecular weight of 397.30 g/mol. Its IUPAC name is methyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate
PubChem CID175559386
Molecular FormulaC15H16F5N3O4
Molecular Weight397.30 g/mol
Exact Mass397.11
IUPAC Namemethyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(F)C(F)(F)C(F)F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16F5N3O4/c1-27-12(24)10-3-2-9(8-11(10)23(25)26)21-4-6-22(7-5-21)14(18)15(19,20)13(16)17/h2-3,8,13-14H,4-7H2,1H3
InChIKeyCSSBTYKJOOOMIY-UHFFFAOYSA-N
XLogP2.70
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
CID 138505197
methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate
CID 177332977
methyl 4-(1-fluoroethyl)-2-nitrobenzoate
CID 59164426
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 36589739
4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid
CID 103534328
2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 103496581
methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate
CID 133391198
methyl 4-(1-hydroxyethyl)-2-nitrobenzoate
CID 59164419
1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
CID 113423350
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate (CID 175559386) is methyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(F)C(F)(F)C(F)F)CC2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate?
The InChIKey is CSSBTYKJOOOMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F5N3O4/c1-27-12(24)10-3-2-9(8-11(10)23(25)26)21-4-6-22(7-5-21)14(18)15(19,20)13(16)17/h2-3,8,13-14H,4-7H2,1H3.
What are the key properties of methyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate?
methyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate has a molecular weight of 397.30 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 175559386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).