4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline

C27H30F2N4O2 — CID 11454454

IUPAC4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline
SMILESO=[N+]([O-])c1ccc(CCN2CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H30F2N4O2/c28-23-4-10-25(11-5-23)32(26-12-6-24(29)7-13-26)16-1-15-30-18-20-31(21-19-30)17-14-22-2-8-27(9-3-22)33(34)35/h2-13H,1,14-21H2
InChIKeyCXJWLRHMUPUKRO-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.26
Rot. Bonds10

About 4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline

4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline (PubChem CID 11454454) has the molecular formula C27H30F2N4O2 and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline
PubChem CID11454454
Molecular FormulaC27H30F2N4O2
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline
SMILESO=[N+]([O-])c1ccc(CCN2CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H30F2N4O2/c28-23-4-10-25(11-5-23)32(26-12-6-24(29)7-13-26)16-1-15-30-18-20-31(21-19-30)17-14-22-2-8-27(9-3-22)33(34)35/h2-13H,1,14-21H2
InChIKeyCXJWLRHMUPUKRO-UHFFFAOYSA-N
XLogP5.26
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.26
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

1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439
1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
CID 71182294
N-methyl-1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 119923248
1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile
CID 48939342
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine]
CID 67726112
4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbaldehyde;hydrochloride
CID 141054261
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline?
The IUPAC name of 4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline (CID 11454454) is 4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline.
What is the SMILES notation for 4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline?
The canonical SMILES for 4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline is O=[N+]([O-])c1ccc(CCN2CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline?
The InChIKey is CXJWLRHMUPUKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O2/c28-23-4-10-25(11-5-23)32(26-12-6-24(29)7-13-26)16-1-15-30-18-20-31(21-19-30)17-14-22-2-8-27(9-3-22)33(34)35/h2-13H,1,14-21H2.
What are the key properties of 4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline?
4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline has a molecular weight of 480.56 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline is sourced from PubChem (CID 11454454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).