3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine

C11H12F2N2O2 — CID 59410316

IUPAC3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(CN2CCC(F)(F)C2)cc1
InChIInChI=1S/C11H12F2N2O2/c12-11(13)5-6-14(8-11)7-9-1-3-10(4-2-9)15(16)17/h1-4H,5-8H2
InChIKeyBFMPKZAYMBZNDA-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.44
Rot. Bonds3

About 3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine

3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine (PubChem CID 59410316) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is 3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine
PubChem CID59410316
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(CN2CCC(F)(F)C2)cc1
InChIInChI=1S/C11H12F2N2O2/c12-11(13)5-6-14(8-11)7-9-1-3-10(4-2-9)15(16)17/h1-4H,5-8H2
InChIKeyBFMPKZAYMBZNDA-UHFFFAOYSA-N
XLogP2.44
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine
CID 59410283
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
N,N,4-trimethyl-1-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 126830526
3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid
CID 63136944
1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine
CID 171365172
2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane
CID 102849321
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
1-[(4-nitrophenyl)methyl]azetidin-3-ol
CID 63282077
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 51557271
1-[(4-chlorophenyl)methyl]-4,4-difluoropiperidine
CID 165493052

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine?
The IUPAC name of 3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine (CID 59410316) is 3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine.
What is the SMILES notation for 3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine?
The canonical SMILES for 3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine is O=[N+]([O-])c1ccc(CN2CCC(F)(F)C2)cc1.
What is the InChIKey of 3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine?
The InChIKey is BFMPKZAYMBZNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c12-11(13)5-6-14(8-11)7-9-1-3-10(4-2-9)15(16)17/h1-4H,5-8H2.
What are the key properties of 3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine?
3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine has a molecular weight of 242.22 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine is sourced from PubChem (CID 59410316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).