N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide

C14H7F5N2O4 — CID 3094461

IUPACN-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H7F5N2O4/c1-5(22)20-7-3-2-6(4-8(7)21(23)24)25-14-12(18)10(16)9(15)11(17)13(14)19/h2-4H,1H3,(H,20,22)
InChIKeyYXSJREZTZNJYJB-UHFFFAOYSA-N
MW362.21 g/mol
LogP4.04
Rot. Bonds4

About N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide

N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide (PubChem CID 3094461) has the molecular formula C14H7F5N2O4 and a molecular weight of 362.21 g/mol. Its IUPAC name is N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide
PubChem CID3094461
Molecular FormulaC14H7F5N2O4
Molecular Weight362.21 g/mol
Exact Mass362.03
IUPAC NameN-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H7F5N2O4/c1-5(22)20-7-3-2-6(4-8(7)21(23)24)25-14-12(18)10(16)9(15)11(17)13(14)19/h2-4H,1H3,(H,20,22)
InChIKeyYXSJREZTZNJYJB-UHFFFAOYSA-N
XLogP4.04
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide
CID 158109560
N-(2,3,4-trifluoro-5-nitrophenyl)acetamide
CID 156686573
N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide
CID 142761150
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 7544866
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
2-(2-acetamidophenoxy)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 7867384
[3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate
CID 91558705
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
methyl 3-(4-acetamido-3-nitrophenyl)propanoate
CID 69217638
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728266

Frequently Asked Questions

What is the IUPAC name of N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide?
The IUPAC name of N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide (CID 3094461) is N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide.
What is the SMILES notation for N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide?
The canonical SMILES for N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide is CC(=O)Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide?
The InChIKey is YXSJREZTZNJYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5N2O4/c1-5(22)20-7-3-2-6(4-8(7)21(23)24)25-14-12(18)10(16)9(15)11(17)13(14)19/h2-4H,1H3,(H,20,22).
What are the key properties of N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide?
N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide has a molecular weight of 362.21 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide is sourced from PubChem (CID 3094461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).