2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene

C8H6BrF2NO2 — CID 138983883

IUPAC2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc([C@H](F)CF)cc1Br
InChIInChI=1S/C8H6BrF2NO2/c9-6-3-5(7(11)4-10)1-2-8(6)12(13)14/h1-3,7H,4H2/t7-/m1/s1
InChIKeyPSQQYIRKTIDFKR-SSDOTTSWSA-N
MW266.04 g/mol
LogP3.34
Rot. Bonds3

About 2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene

2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene (PubChem CID 138983883) has the molecular formula C8H6BrF2NO2 and a molecular weight of 266.04 g/mol. Its IUPAC name is 2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene.

Molecular Properties

Compound Name2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene
PubChem CID138983883
Molecular FormulaC8H6BrF2NO2
Molecular Weight266.04 g/mol
Exact Mass264.95
IUPAC Name2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc([C@H](F)CF)cc1Br
InChIInChI=1S/C8H6BrF2NO2/c9-6-3-5(7(11)4-10)1-2-8(6)12(13)14/h1-3,7H,4H2/t7-/m1/s1
InChIKeyPSQQYIRKTIDFKR-SSDOTTSWSA-N
XLogP3.34
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.04
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene?
The IUPAC name of 2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene (CID 138983883) is 2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene.
What is the SMILES notation for 2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene?
The canonical SMILES for 2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene is O=[N+]([O-])c1ccc([C@H](F)CF)cc1Br.
What is the InChIKey of 2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene?
The InChIKey is PSQQYIRKTIDFKR-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H6BrF2NO2/c9-6-3-5(7(11)4-10)1-2-8(6)12(13)14/h1-3,7H,4H2/t7-/m1/s1.
What are the key properties of 2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene?
2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene has a molecular weight of 266.04 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene is sourced from PubChem (CID 138983883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).