1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene

C13H5ClF4N2O5 — CID 15278945

IUPAC1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Oc2c(F)cc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H5ClF4N2O5/c14-8-3-6(13(16,17)18)4-9(15)12(8)25-7-1-2-10(19(21)22)11(5-7)20(23)24/h1-5H
InChIKeyMQWOSYPEXBUFCJ-UHFFFAOYSA-N
MW380.64 g/mol
LogP5.11
Rot. Bonds4

About 1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene

1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene (PubChem CID 15278945) has the molecular formula C13H5ClF4N2O5 and a molecular weight of 380.64 g/mol. Its IUPAC name is 1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene
PubChem CID15278945
Molecular FormulaC13H5ClF4N2O5
Molecular Weight380.64 g/mol
Exact Mass379.98
IUPAC Name1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Oc2c(F)cc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H5ClF4N2O5/c14-8-3-6(13(16,17)18)4-9(15)12(8)25-7-1-2-10(19(21)22)11(5-7)20(23)24/h1-5H
InChIKeyMQWOSYPEXBUFCJ-UHFFFAOYSA-N
XLogP5.11
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.64
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide
CID 67920274
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-N-(dimethylsulfamoyl)-2-nitrobenzamide
CID 13339600
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293
methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate
CID 15278962
1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 54115191
1-chloro-3-fluoro-2-phenoxy-5-(trifluoromethyl)benzene
CID 90892102
1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 13239689
3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenol
CID 14878507
(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-1H-benzimidazole
CID 19086708
6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-ol
CID 19807756

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene (CID 15278945) is 1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(Oc2c(F)cc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene?
The InChIKey is MQWOSYPEXBUFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF4N2O5/c14-8-3-6(13(16,17)18)4-9(15)12(8)25-7-1-2-10(19(21)22)11(5-7)20(23)24/h1-5H.
What are the key properties of 1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene?
1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene has a molecular weight of 380.64 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 15278945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).