1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine

C10H9BrF2N2O2 — CID 86810692

IUPAC1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
SMILESO=[N+]([O-])c1c(Br)cccc1N1CCC(F)(F)C1
InChIInChI=1S/C10H9BrF2N2O2/c11-7-2-1-3-8(9(7)15(16)17)14-5-4-10(12,13)6-14/h1-3H,4-6H2
InChIKeyNFHVTUHIFPOQRT-UHFFFAOYSA-N
MW307.09 g/mol
LogP3.20
Rot. Bonds2

About 1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine

1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine (PubChem CID 86810692) has the molecular formula C10H9BrF2N2O2 and a molecular weight of 307.09 g/mol. Its IUPAC name is 1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine.

Molecular Properties

Compound Name1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
PubChem CID86810692
Molecular FormulaC10H9BrF2N2O2
Molecular Weight307.09 g/mol
Exact Mass305.98
IUPAC Name1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
SMILESO=[N+]([O-])c1c(Br)cccc1N1CCC(F)(F)C1
InChIInChI=1S/C10H9BrF2N2O2/c11-7-2-1-3-8(9(7)15(16)17)14-5-4-10(12,13)6-14/h1-3H,4-6H2
InChIKeyNFHVTUHIFPOQRT-UHFFFAOYSA-N
XLogP3.20
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 53.20
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

1-(2-bromophenyl)-3,3-difluoropyrrolidine
CID 115048930
1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
CID 86810728
[(3R)-3-methyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 100641457
5-(3,3-difluoropyrrolidin-1-yl)-2-nitrophenol
CID 168511371
4,4-diethyl-1-(3-fluoro-2-nitrophenyl)piperidine
CID 63549434
2-(3,3-difluoropyrrolidin-1-yl)-3-nitropyridine
CID 86811016
3,3-difluoro-1-(4-fluoro-2-nitrophenyl)piperidine
CID 86810649
2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile
CID 171835903
3-bromo-2-(3,3-difluoropyrrolidin-1-yl)pyridine
CID 86810762
3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline
CID 80854448
6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
CID 99780504
9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479098

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine?
The IUPAC name of 1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine (CID 86810692) is 1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine.
What is the SMILES notation for 1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine?
The canonical SMILES for 1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine is O=[N+]([O-])c1c(Br)cccc1N1CCC(F)(F)C1.
What is the InChIKey of 1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine?
The InChIKey is NFHVTUHIFPOQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2N2O2/c11-7-2-1-3-8(9(7)15(16)17)14-5-4-10(12,13)6-14/h1-3H,4-6H2.
What are the key properties of 1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine?
1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine has a molecular weight of 307.09 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine is sourced from PubChem (CID 86810692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).