1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine

C16H22F2N4O3 — CID 120967839

IUPAC1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(CN2CCC(N3CCNCC3)C2)c1
InChIInChI=1S/C16H22F2N4O3/c17-16(18)25-15-2-1-13(22(23)24)9-12(15)10-20-6-3-14(11-20)21-7-4-19-5-8-21/h1-2,9,14,16,19H,3-8,10-11H2
InChIKeyOWOMNASBONLICT-UHFFFAOYSA-N
MW356.37 g/mol
LogP1.68
Rot. Bonds6

About 1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine

1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine (PubChem CID 120967839) has the molecular formula C16H22F2N4O3 and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine
PubChem CID120967839
Molecular FormulaC16H22F2N4O3
Molecular Weight356.37 g/mol
Exact Mass356.17
IUPAC Name1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(CN2CCC(N3CCNCC3)C2)c1
InChIInChI=1S/C16H22F2N4O3/c17-16(18)25-15-2-1-13(22(23)24)9-12(15)10-20-6-3-14(11-20)21-7-4-19-5-8-21/h1-2,9,14,16,19H,3-8,10-11H2
InChIKeyOWOMNASBONLICT-UHFFFAOYSA-N
XLogP1.68
TPSA70.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967904
1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967804
1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904322
1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125433
1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967554
(9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124839827
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-nitroaniline
CID 79932525
2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
CID 43472992
1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968007
1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968332
1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967908
4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine
CID 86892358

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine?
The IUPAC name of 1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine (CID 120967839) is 1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine is O=[N+]([O-])c1ccc(OC(F)F)c(CN2CCC(N3CCNCC3)C2)c1.
What is the InChIKey of 1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine?
The InChIKey is OWOMNASBONLICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4O3/c17-16(18)25-15-2-1-13(22(23)24)9-12(15)10-20-6-3-14(11-20)21-7-4-19-5-8-21/h1-2,9,14,16,19H,3-8,10-11H2.
What are the key properties of 1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine?
1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine has a molecular weight of 356.37 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine is sourced from PubChem (CID 120967839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).