1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine

C17H16F2N2O3 — CID 133333712

IUPAC1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine
SMILESO=[N+]([O-])c1ccc(N2CCCC2c2ccccc2)cc1OC(F)F
InChIInChI=1S/C17H16F2N2O3/c18-17(19)24-16-11-13(8-9-15(16)21(22)23)20-10-4-7-14(20)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14,17H,4,7,10H2
InChIKeyMJMQROPHPUCOMW-UHFFFAOYSA-N
MW334.32 g/mol
LogP4.54
Rot. Bonds5

About 1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine

1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine (PubChem CID 133333712) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine
PubChem CID133333712
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine
SMILESO=[N+]([O-])c1ccc(N2CCCC2c2ccccc2)cc1OC(F)F
InChIInChI=1S/C17H16F2N2O3/c18-17(19)24-16-11-13(8-9-15(16)21(22)23)20-10-4-7-14(20)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14,17H,4,7,10H2
InChIKeyMJMQROPHPUCOMW-UHFFFAOYSA-N
XLogP4.54
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(difluoromethoxy)-4-nitrophenyl]-2-(1H-imidazol-2-yl)piperidine
CID 133429001
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid
CID 120963896
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one
CID 164568517
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396091
1-[4-(difluoromethylsulfonyl)phenyl]-2-phenylpyrrolidine
CID 133333664
2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322988
1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine
CID 118141821
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine
CID 133318475
(3aS,6aR)-2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063493
(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol
CID 133321404
1,2-diphenylpyrrolidine;hydrochloride
CID 23512926
N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133333462

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine?
The IUPAC name of 1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine (CID 133333712) is 1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine.
What is the SMILES notation for 1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine?
The canonical SMILES for 1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine is O=[N+]([O-])c1ccc(N2CCCC2c2ccccc2)cc1OC(F)F.
What is the InChIKey of 1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine?
The InChIKey is MJMQROPHPUCOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c18-17(19)24-16-11-13(8-9-15(16)21(22)23)20-10-4-7-14(20)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14,17H,4,7,10H2.
What are the key properties of 1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine?
1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine has a molecular weight of 334.32 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine is sourced from PubChem (CID 133333712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).