trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide

C8H8BF3NO4- — CID 63703665

IUPACtrifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide
SMILESCOc1cc([N+](=O)[O-])ccc1OC[B-](F)(F)F
InChIInChI=1S/C8H8BF3NO4/c1-16-8-4-6(13(14)15)2-3-7(8)17-5-9(10,11)12/h2-4H,5H2,1H3/q-1
InChIKeyWSGPPVLQPUPDPS-UHFFFAOYSA-N
MW249.96 g/mol
LogP2.37
Rot. Bonds5

About trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide

trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide (PubChem CID 63703665) has the molecular formula C8H8BF3NO4- and a molecular weight of 249.96 g/mol. Its IUPAC name is trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide
PubChem CID63703665
Molecular FormulaC8H8BF3NO4-
Molecular Weight249.96 g/mol
Exact Mass250.05
IUPAC Nametrifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide
SMILESCOc1cc([N+](=O)[O-])ccc1OC[B-](F)(F)F
InChIInChI=1S/C8H8BF3NO4/c1-16-8-4-6(13(14)15)2-3-7(8)17-5-9(10,11)12/h2-4H,5H2,1H3/q-1
InChIKeyWSGPPVLQPUPDPS-UHFFFAOYSA-N
XLogP2.37
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.96
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-bromo-5-nitrophenoxy)methyl-trifluoroboranuide
CID 103013042
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
(NE)-N-[1-(2-methoxy-4-nitrophenoxy)propan-2-ylidene]hydroxylamine
CID 134096596
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
2-(2-methoxy-5-nitrophenoxy)acetonitrile
CID 8946731
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
CID 62110632
1-(2,6-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol
CID 109415750
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide?
The IUPAC name of trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide (CID 63703665) is trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide.
What is the SMILES notation for trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide?
The canonical SMILES for trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide is COc1cc([N+](=O)[O-])ccc1OC[B-](F)(F)F.
What is the InChIKey of trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide?
The InChIKey is WSGPPVLQPUPDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BF3NO4/c1-16-8-4-6(13(14)15)2-3-7(8)17-5-9(10,11)12/h2-4H,5H2,1H3/q-1.
What are the key properties of trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide?
trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide has a molecular weight of 249.96 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide is sourced from PubChem (CID 63703665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).