2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene

C8H6ClF2NO2 — CID 130153736

IUPAC2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene
SMILESCC(Cl)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H6ClF2NO2/c1-4(9)7-5(10)2-3-6(8(7)11)12(13)14/h2-4H,1H3
InChIKeyLQIOWLOKFBCDAD-UHFFFAOYSA-N
MW221.59 g/mol
LogP3.17
Rot. Bonds2

About 2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene

2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene (PubChem CID 130153736) has the molecular formula C8H6ClF2NO2 and a molecular weight of 221.59 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene.

Molecular Properties

Compound Name2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene
PubChem CID130153736
Molecular FormulaC8H6ClF2NO2
Molecular Weight221.59 g/mol
Exact Mass221.01
IUPAC Name2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene
SMILESCC(Cl)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H6ClF2NO2/c1-4(9)7-5(10)2-3-6(8(7)11)12(13)14/h2-4H,1H3
InChIKeyLQIOWLOKFBCDAD-UHFFFAOYSA-N
XLogP3.17
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.59
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene?
The IUPAC name of 2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene (CID 130153736) is 2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene.
What is the SMILES notation for 2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene?
The canonical SMILES for 2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene is CC(Cl)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene?
The InChIKey is LQIOWLOKFBCDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO2/c1-4(9)7-5(10)2-3-6(8(7)11)12(13)14/h2-4H,1H3.
What are the key properties of 2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene?
2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene has a molecular weight of 221.59 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene is sourced from PubChem (CID 130153736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).