trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide

C9H10BF3NO4- — CID 75176094

IUPACtrifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide
SMILESCOCCOc1ccc([B-](F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BF3NO4/c1-17-4-5-18-9-3-2-7(10(11,12)13)6-8(9)14(15)16/h2-3,6H,4-5H2,1H3/q-1
InChIKeyUVOKXLQACICEKG-UHFFFAOYSA-N
MW263.99 g/mol
LogP1.67
Rot. Bonds6

About trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide

trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide (PubChem CID 75176094) has the molecular formula C9H10BF3NO4- and a molecular weight of 263.99 g/mol. Its IUPAC name is trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide
PubChem CID75176094
Molecular FormulaC9H10BF3NO4-
Molecular Weight263.99 g/mol
Exact Mass264.07
IUPAC Nametrifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide
SMILESCOCCOc1ccc([B-](F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BF3NO4/c1-17-4-5-18-9-3-2-7(10(11,12)13)6-8(9)14(15)16/h2-3,6H,4-5H2,1H3/q-1
InChIKeyUVOKXLQACICEKG-UHFFFAOYSA-N
XLogP1.67
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.99
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene
CID 158839893
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058393
2-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104699239
1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene
CID 75537168
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride
CID 71417509
trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide
CID 104648209

Frequently Asked Questions

What is the IUPAC name of trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide?
The IUPAC name of trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide (CID 75176094) is trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide.
What is the SMILES notation for trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide?
The canonical SMILES for trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide is COCCOc1ccc([B-](F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide?
The InChIKey is UVOKXLQACICEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BF3NO4/c1-17-4-5-18-9-3-2-7(10(11,12)13)6-8(9)14(15)16/h2-3,6H,4-5H2,1H3/q-1.
What are the key properties of trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide?
trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide has a molecular weight of 263.99 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide is sourced from PubChem (CID 75176094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).