2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol

C13H15ClF3N3O3 — CID 3986576

IUPAC2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(CCO)CC1
InChIInChI=1S/C13H15ClF3N3O3/c14-10-8-11(19-3-1-18(2-4-19)5-6-21)12(20(22)23)7-9(10)13(15,16)17/h7-8,21H,1-6H2
InChIKeyGMNQAXKPMOKEQB-UHFFFAOYSA-N
MW353.73 g/mol
LogP2.38
Rot. Bonds4

About 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol

2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol (PubChem CID 3986576) has the molecular formula C13H15ClF3N3O3 and a molecular weight of 353.73 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
PubChem CID3986576
Molecular FormulaC13H15ClF3N3O3
Molecular Weight353.73 g/mol
Exact Mass353.08
IUPAC Name2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(CCO)CC1
InChIInChI=1S/C13H15ClF3N3O3/c14-10-8-11(19-3-1-18(2-4-19)5-6-21)12(20(22)23)7-9(10)13(15,16)17/h7-8,21H,1-6H2
InChIKeyGMNQAXKPMOKEQB-UHFFFAOYSA-N
XLogP2.38
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.73
LogP ≤ 52.38
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

1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 133285407
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370215
4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 52864203
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine
CID 24606737
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566
4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276236
2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 6415702
2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol
CID 104838811
7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133293327
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 26448864
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one
CID 133326280

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol (CID 3986576) is 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol is O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
The InChIKey is GMNQAXKPMOKEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O3/c14-10-8-11(19-3-1-18(2-4-19)5-6-21)12(20(22)23)7-9(10)13(15,16)17/h7-8,21H,1-6H2.
What are the key properties of 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol has a molecular weight of 353.73 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 3986576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).