4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene

C9H6BrClF3NO3 — CID 64757700

IUPAC4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCC(Br)C(F)(F)F)cc1Cl
InChIInChI=1S/C9H6BrClF3NO3/c10-8(9(12,13)14)4-18-5-1-2-7(15(16)17)6(11)3-5/h1-3,8H,4H2
InChIKeyJSGYIHRFTUBSCK-UHFFFAOYSA-N
MW348.50 g/mol
LogP3.95
Rot. Bonds4

About 4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene

4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene (PubChem CID 64757700) has the molecular formula C9H6BrClF3NO3 and a molecular weight of 348.50 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene
PubChem CID64757700
Molecular FormulaC9H6BrClF3NO3
Molecular Weight348.50 g/mol
Exact Mass346.92
IUPAC Name4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCC(Br)C(F)(F)F)cc1Cl
InChIInChI=1S/C9H6BrClF3NO3/c10-8(9(12,13)14)4-18-5-1-2-7(15(16)17)6(11)3-5/h1-3,8H,4H2
InChIKeyJSGYIHRFTUBSCK-UHFFFAOYSA-N
XLogP3.95
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

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CID 106706680
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CID 115476090
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
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3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile
CID 55036073
1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 62112261
2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
CID 78977048
1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol
CID 114496058
2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene
CID 155920723
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779
2-chloro-1-nitro-4-pent-4-enoxybenzene
CID 78992954
2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene
CID 63630478
5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline
CID 116525103

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene (CID 64757700) is 4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene is O=[N+]([O-])c1ccc(OCC(Br)C(F)(F)F)cc1Cl.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene?
The InChIKey is JSGYIHRFTUBSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClF3NO3/c10-8(9(12,13)14)4-18-5-1-2-7(15(16)17)6(11)3-5/h1-3,8H,4H2.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene?
4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene has a molecular weight of 348.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene is sourced from PubChem (CID 64757700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).