[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride

C13H15ClF3N3O4 — CID 119401203

IUPAC[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C13H14F3N3O4.ClH/c14-13(15,16)8-23-9-1-2-11(19(21)22)10(7-9)12(20)18-5-3-17-4-6-18;/h1-2,7,17H,3-6,8H2;1H
InChIKeyQPGFPGNOVNANKB-UHFFFAOYSA-N
MW369.73 g/mol
LogP2.00
Rot. Bonds4

About [2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride

[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride (PubChem CID 119401203) has the molecular formula C13H15ClF3N3O4 and a molecular weight of 369.73 g/mol. Its IUPAC name is [2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
PubChem CID119401203
Molecular FormulaC13H15ClF3N3O4
Molecular Weight369.73 g/mol
Exact Mass369.07
IUPAC Name[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C13H14F3N3O4.ClH/c14-13(15,16)8-23-9-1-2-11(19(21)22)10(7-9)12(20)18-5-3-17-4-6-18;/h1-2,7,17H,3-6,8H2;1H
InChIKeyQPGFPGNOVNANKB-UHFFFAOYSA-N
XLogP2.00
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
CID 119561001
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039257
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 119414786
[3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 119593949
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55791826
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 119461243
N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55740151
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455
N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418
2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 60506875
(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657

Frequently Asked Questions

What is the IUPAC name of [2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of [2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride (CID 119401203) is [2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for [2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride is Cl.O=C(c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of [2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is QPGFPGNOVNANKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O4.ClH/c14-13(15,16)8-23-9-1-2-11(19(21)22)10(7-9)12(20)18-5-3-17-4-6-18;/h1-2,7,17H,3-6,8H2;1H.
What are the key properties of [2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride?
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 369.73 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 119401203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).