methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate

C17H9F6NO5 — CID 169031252

IUPACmethyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2cc(F)c(-c3c(F)c(F)c(F)c(F)c3F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H9F6NO5/c1-28-16(25)17(2-3-17)29-9-5-7(18)6(4-8(9)24(26)27)10-11(19)13(21)15(23)14(22)12(10)20/h4-5H,2-3H2,1H3
InChIKeyCJNFSAVBBKGNLI-UHFFFAOYSA-N
MW421.25 g/mol
LogP4.18
Rot. Bonds5

About methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate

methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate (PubChem CID 169031252) has the molecular formula C17H9F6NO5 and a molecular weight of 421.25 g/mol. Its IUPAC name is methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate
PubChem CID169031252
Molecular FormulaC17H9F6NO5
Molecular Weight421.25 g/mol
Exact Mass421.04
IUPAC Namemethyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2cc(F)c(-c3c(F)c(F)c(F)c(F)c3F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H9F6NO5/c1-28-16(25)17(2-3-17)29-9-5-7(18)6(4-8(9)24(26)27)10-11(19)13(21)15(23)14(22)12(10)20/h4-5H,2-3H2,1H3
InChIKeyCJNFSAVBBKGNLI-UHFFFAOYSA-N
XLogP4.18
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene
CID 118815275
methyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate
CID 58376258
methyl 1-(4-bromo-2,6-difluorophenoxy)cyclopropane-1-carboxylate
CID 90299118
methyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate
CID 167514643
methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate
CID 59129309
methyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate
CID 90429632
1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene
CID 88688224
2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline
CID 107260383
methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
CID 103484044
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323
4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-2H-pyridine
CID 171774611
1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 103483326

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate (CID 169031252) is methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate is COC(=O)C1(Oc2cc(F)c(-c3c(F)c(F)c(F)c(F)c3F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate?
The InChIKey is CJNFSAVBBKGNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6NO5/c1-28-16(25)17(2-3-17)29-9-5-7(18)6(4-8(9)24(26)27)10-11(19)13(21)15(23)14(22)12(10)20/h4-5H,2-3H2,1H3.
What are the key properties of methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate?
methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate has a molecular weight of 421.25 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate is sourced from PubChem (CID 169031252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).