[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide

C12H18BF3NO2- — CID 114525803

IUPAC[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide
SMILESCOc1ccc(OCCCN(C)C)c([B-](F)(F)F)c1
InChIInChI=1S/C12H18BF3NO2/c1-17(2)7-4-8-19-12-6-5-10(18-3)9-11(12)13(14,15)16/h5-6,9H,4,7-8H2,1-3H3/q-1
InChIKeyCXBRSMIUJNVBIQ-UHFFFAOYSA-N
MW276.09 g/mol
LogP2.08
Rot. Bonds7

About [2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide

[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide (PubChem CID 114525803) has the molecular formula C12H18BF3NO2- and a molecular weight of 276.09 g/mol. Its IUPAC name is [2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide
PubChem CID114525803
Molecular FormulaC12H18BF3NO2-
Molecular Weight276.09 g/mol
Exact Mass276.14
IUPAC Name[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide
SMILESCOc1ccc(OCCCN(C)C)c([B-](F)(F)F)c1
InChIInChI=1S/C12H18BF3NO2/c1-17(2)7-4-8-19-12-6-5-10(18-3)9-11(12)13(14,15)16/h5-6,9H,4,7-8H2,1-3H3/q-1
InChIKeyCXBRSMIUJNVBIQ-UHFFFAOYSA-N
XLogP2.08
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trifluoro-[5-methoxy-2-(2-methoxyethoxy)phenyl]boranuide
CID 104706273
potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 104706270
potassium trifluoro-[5-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]boranuide
CID 104706284
potassium trifluoro-[5-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]boranuide
CID 113443476
2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde
CID 22684190
S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate
CID 172819160
potassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide
CID 114279067
potassium trifluoro-[5-methoxy-2-[(5-methyloxolan-2-yl)methoxy]phenyl]boranuide
CID 103135604
potassium [3-[3-(dimethylamino)propoxy]phenyl]-trifluoroboranuide
CID 114525782
trifluoro-(5-fluoro-2-hexoxyphenyl)boranuide
CID 63703027
potassium (2-but-3-en-2-yloxy-5-methoxyphenyl)-trifluoroboranuide
CID 104706192
2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride
CID 39260609

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide?
The IUPAC name of [2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide (CID 114525803) is [2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide.
What is the SMILES notation for [2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide?
The canonical SMILES for [2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide is COc1ccc(OCCCN(C)C)c([B-](F)(F)F)c1.
What is the InChIKey of [2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide?
The InChIKey is CXBRSMIUJNVBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BF3NO2/c1-17(2)7-4-8-19-12-6-5-10(18-3)9-11(12)13(14,15)16/h5-6,9H,4,7-8H2,1-3H3/q-1.
What are the key properties of [2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide?
[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide has a molecular weight of 276.09 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide is sourced from PubChem (CID 114525803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).