4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate

C14H6F4NO6- — CID 151221940

IUPAC4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate
SMILESO=C([O-])c1cc(Oc2ccc(OC(F)(F)F)cc2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H7F4NO6/c15-10-6-11(19(22)23)9(13(20)21)5-12(10)24-7-1-3-8(4-2-7)25-14(16,17)18/h1-6H,(H,20,21)/p-1
InChIKeyNMLZWWPOYUBBRD-UHFFFAOYSA-M
MW360.20 g/mol
LogP2.79
Rot. Bonds5

About 4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate

4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate (PubChem CID 151221940) has the molecular formula C14H6F4NO6- and a molecular weight of 360.20 g/mol. Its IUPAC name is 4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate.

Molecular Properties

Compound Name4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate
PubChem CID151221940
Molecular FormulaC14H6F4NO6-
Molecular Weight360.20 g/mol
Exact Mass360.01
IUPAC Name4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate
SMILESO=C([O-])c1cc(Oc2ccc(OC(F)(F)F)cc2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H7F4NO6/c15-10-6-11(19(22)23)9(13(20)21)5-12(10)24-7-1-3-8(4-2-7)25-14(16,17)18/h1-6H,(H,20,21)/p-1
InChIKeyNMLZWWPOYUBBRD-UHFFFAOYSA-M
XLogP2.79
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate
CID 162716127
4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene
CID 121004215
2-chloro-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028738
2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028730
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136
methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 134635343
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194
3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
CID 7019364
2-nitro-4-[4-(trifluoromethoxy)phenyl]phenol
CID 53221716
(4-fluoro-2-nitro-5-phenoxyphenyl)methanol
CID 59778138
N-methyl-2-nitro-5-(trifluoromethoxy)benzamide
CID 157375550
5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide
CID 57174835

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate?
The IUPAC name of 4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate (CID 151221940) is 4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate.
What is the SMILES notation for 4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate?
The canonical SMILES for 4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate is O=C([O-])c1cc(Oc2ccc(OC(F)(F)F)cc2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate?
The InChIKey is NMLZWWPOYUBBRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H7F4NO6/c15-10-6-11(19(22)23)9(13(20)21)5-12(10)24-7-1-3-8(4-2-7)25-14(16,17)18/h1-6H,(H,20,21)/p-1.
What are the key properties of 4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate?
4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate has a molecular weight of 360.20 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate is sourced from PubChem (CID 151221940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).