1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine

C10H9BrF2N2O2 — CID 86810728

IUPAC1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCC(F)(F)C1
InChIInChI=1S/C10H9BrF2N2O2/c11-7-1-2-8(9(5-7)15(16)17)14-4-3-10(12,13)6-14/h1-2,5H,3-4,6H2
InChIKeyRORPZWVEWUAWDQ-UHFFFAOYSA-N
MW307.09 g/mol
LogP3.20
Rot. Bonds2

About 1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine

1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine (PubChem CID 86810728) has the molecular formula C10H9BrF2N2O2 and a molecular weight of 307.09 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
PubChem CID86810728
Molecular FormulaC10H9BrF2N2O2
Molecular Weight307.09 g/mol
Exact Mass305.98
IUPAC Name1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCC(F)(F)C1
InChIInChI=1S/C10H9BrF2N2O2/c11-7-1-2-8(9(5-7)15(16)17)14-4-3-10(12,13)6-14/h1-2,5H,3-4,6H2
InChIKeyRORPZWVEWUAWDQ-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

3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane
CID 63463351
3,3-difluoro-1-(4-fluoro-2-nitrophenyl)piperidine
CID 86810649
1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
CID 86810692
[4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol
CID 133313056
1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine
CID 107394456
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
1-(4-bromo-2-nitrophenyl)azetidin-3-amine
CID 65250097
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
5-(3,3-difluoropyrrolidin-1-yl)-2-nitrophenol
CID 168511371
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
(1S,2R,6S,7R)-4-(4-bromo-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7128200
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine (CID 86810728) is 1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine is O=[N+]([O-])c1cc(Br)ccc1N1CCC(F)(F)C1.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine?
The InChIKey is RORPZWVEWUAWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2N2O2/c11-7-1-2-8(9(5-7)15(16)17)14-4-3-10(12,13)6-14/h1-2,5H,3-4,6H2.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine?
1-(4-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-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine is sourced from PubChem (CID 86810728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).