1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene

C8H5ClF3NO3 — CID 104835265

IUPAC1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
SMILESO=[N+]([O-])c1c(Cl)cccc1OCC(F)(F)F
InChIInChI=1S/C8H5ClF3NO3/c9-5-2-1-3-6(7(5)13(14)15)16-4-8(10,11)12/h1-3H,4H2
InChIKeyLQQGDONNPLEXRU-UHFFFAOYSA-N
MW255.58 g/mol
LogP3.19
Rot. Bonds3

About 1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene

1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene (PubChem CID 104835265) has the molecular formula C8H5ClF3NO3 and a molecular weight of 255.58 g/mol. Its IUPAC name is 1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
PubChem CID104835265
Molecular FormulaC8H5ClF3NO3
Molecular Weight255.58 g/mol
Exact Mass254.99
IUPAC Name1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
SMILESO=[N+]([O-])c1c(Cl)cccc1OCC(F)(F)F
InChIInChI=1S/C8H5ClF3NO3/c9-5-2-1-3-6(7(5)13(14)15)16-4-8(10,11)12/h1-3H,4H2
InChIKeyLQQGDONNPLEXRU-UHFFFAOYSA-N
XLogP3.19
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.58
LogP ≤ 53.19
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-[(3-chloro-2-nitrophenoxy)methyl]pentan-3-amine
CID 113459400
1-chloro-3-(2-methylpropoxy)-2-nitrobenzene
CID 104835274
1-chloro-2-nitro-3-(trichloromethoxy)benzene
CID 23344175
1-[(2-bromophenyl)methoxy]-3-chloro-2-nitrobenzene
CID 104835460
1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene
CID 127053548
1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 84590418
4-[(3-chloro-2-nitrophenoxy)methyl]oxane
CID 113458811
1-[(2-chlorophenyl)methoxy]-3-fluoro-2-nitrobenzene
CID 62664888
(3-chloro-2-nitrophenyl) dihydrogen phosphate
CID 67408002
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 62496555
2-[(3-chloro-2-nitrophenoxy)methyl]piperidine
CID 113459399

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene (CID 104835265) is 1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene is O=[N+]([O-])c1c(Cl)cccc1OCC(F)(F)F.
What is the InChIKey of 1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is LQQGDONNPLEXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO3/c9-5-2-1-3-6(7(5)13(14)15)16-4-8(10,11)12/h1-3H,4H2.
What are the key properties of 1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene?
1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 255.58 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 104835265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).