4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene

C8H3ClF5NO3 — CID 71669511

IUPAC4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(OC(F)(F)Cl)cc1C(F)(F)F
InChIInChI=1S/C8H3ClF5NO3/c9-8(13,14)18-4-1-2-6(15(16)17)5(3-4)7(10,11)12/h1-3H
InChIKeyJREZAMRJBMNNJU-UHFFFAOYSA-N
MW291.56 g/mol
LogP3.78
Rot. Bonds3

About 4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene

4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene (PubChem CID 71669511) has the molecular formula C8H3ClF5NO3 and a molecular weight of 291.56 g/mol. Its IUPAC name is 4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene
PubChem CID71669511
Molecular FormulaC8H3ClF5NO3
Molecular Weight291.56 g/mol
Exact Mass290.97
IUPAC Name4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(OC(F)(F)Cl)cc1C(F)(F)F
InChIInChI=1S/C8H3ClF5NO3/c9-8(13,14)18-4-1-2-6(15(16)17)5(3-4)7(10,11)12/h1-3H
InChIKeyJREZAMRJBMNNJU-UHFFFAOYSA-N
XLogP3.78
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.56
LogP ≤ 53.78
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

1-bromo-4-[chloro(difluoro)methoxy]-2-nitrobenzene
CID 75365422
2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
CID 14040428
4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 22501934
2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
CID 64536993
4-(2-methoxyphenoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 141135704
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 69454112
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene
CID 134623765
2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine
CID 91197693
2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 62348337
N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 62348983

Frequently Asked Questions

What is the IUPAC name of 4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene (CID 71669511) is 4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(OC(F)(F)Cl)cc1C(F)(F)F.
What is the InChIKey of 4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene?
The InChIKey is JREZAMRJBMNNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF5NO3/c9-8(13,14)18-4-1-2-6(15(16)17)5(3-4)7(10,11)12/h1-3H.
What are the key properties of 4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene?
4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene has a molecular weight of 291.56 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 71669511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).