1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene

C13H6F4N2O5 — CID 9311790

IUPAC1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(F)cc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H6F4N2O5/c14-8-2-3-9(18(20)21)12(6-8)24-11-4-1-7(13(15,16)17)5-10(11)19(22)23/h1-6H
InChIKeyCESFALVVMFSOGM-UHFFFAOYSA-N
MW346.19 g/mol
LogP4.45
Rot. Bonds4

About 1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene

1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 9311790) has the molecular formula C13H6F4N2O5 and a molecular weight of 346.19 g/mol. Its IUPAC name is 1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
PubChem CID9311790
Molecular FormulaC13H6F4N2O5
Molecular Weight346.19 g/mol
Exact Mass346.02
IUPAC Name1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(F)cc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H6F4N2O5/c14-8-2-3-9(18(20)21)12(6-8)24-11-4-1-7(13(15,16)17)5-10(11)19(22)23/h1-6H
InChIKeyCESFALVVMFSOGM-UHFFFAOYSA-N
XLogP4.45
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 54.45
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

2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 578334
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
2-chloro-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyridine
CID 2779612
2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene
CID 61031561
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
2-(cyclopropylmethoxy)-1-nitro-4-(trifluoromethyl)benzene
CID 167459842
(1R)-1-[3-fluoro-4-(5-fluoro-2-nitrophenoxy)phenyl]ethanol
CID 63374590
3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid
CID 62378183
3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 4770149
1,3-dimethyl-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3982013
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913
(NZ)-N-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]hydroxylamine
CID 126083188

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene (CID 9311790) is 1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(F)cc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is CESFALVVMFSOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4N2O5/c14-8-2-3-9(18(20)21)12(6-8)24-11-4-1-7(13(15,16)17)5-10(11)19(22)23/h1-6H.
What are the key properties of 1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene?
1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 346.19 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 9311790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).