3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride

C20H23Cl2F2N3O3 — CID 10161777

IUPAC3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(Cc2cc(F)ccc2F)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21F2N3O3.2ClH/c21-17-3-6-19(22)16(13-17)14-24-11-9-23(10-12-24)8-7-20(26)15-1-4-18(5-2-15)25(27)28;;/h1-6,13H,7-12,14H2;2*1H
InChIKeyUBCURBHLMYNXNW-UHFFFAOYSA-N
MW462.32 g/mol
LogP4.11
Rot. Bonds7

About 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride

3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride (PubChem CID 10161777) has the molecular formula C20H23Cl2F2N3O3 and a molecular weight of 462.32 g/mol. Its IUPAC name is 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride
PubChem CID10161777
Molecular FormulaC20H23Cl2F2N3O3
Molecular Weight462.32 g/mol
Exact Mass461.11
IUPAC Name3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(Cc2cc(F)ccc2F)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21F2N3O3.2ClH/c21-17-3-6-19(22)16(13-17)14-24-11-9-23(10-12-24)8-7-20(26)15-1-4-18(5-2-15)25(27)28;;/h1-6,13H,7-12,14H2;2*1H
InChIKeyUBCURBHLMYNXNW-UHFFFAOYSA-N
XLogP4.11
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 54.11
H-Bond Donors ≤ 50
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

3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 10161778
1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride
CID 67730447
3-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 10116422
3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one
CID 10118742
1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 93213304
(3,4-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23736422
1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one
CID 82136464
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 146048643
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride
CID 10142966
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054
(4-bromophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23824420

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride?
The IUPAC name of 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride (CID 10161777) is 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride.
What is the SMILES notation for 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride?
The canonical SMILES for 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride is Cl.Cl.O=C(CCN1CCN(Cc2cc(F)ccc2F)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride?
The InChIKey is UBCURBHLMYNXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3.2ClH/c21-17-3-6-19(22)16(13-17)14-24-11-9-23(10-12-24)8-7-20(26)15-1-4-18(5-2-15)25(27)28;;/h1-6,13H,7-12,14H2;2*1H.
What are the key properties of 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride?
3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride has a molecular weight of 462.32 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride is sourced from PubChem (CID 10161777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).