trifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide

C12H15BF3O2- — CID 107135258

IUPACtrifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide
SMILESCc1cc([B-](F)(F)F)ccc1OC1CCCOC1
InChIInChI=1S/C12H15BF3O2/c1-9-7-10(13(14,15)16)4-5-12(9)18-11-3-2-6-17-8-11/h4-5,7,11H,2-3,6,8H2,1H3/q-1
InChIKeyIGZKOUDPXGDXKL-UHFFFAOYSA-N
MW259.06 g/mol
LogP2.61
Rot. Bonds3

About trifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide

trifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide (PubChem CID 107135258) has the molecular formula C12H15BF3O2- and a molecular weight of 259.06 g/mol. Its IUPAC name is trifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide
PubChem CID107135258
Molecular FormulaC12H15BF3O2-
Molecular Weight259.06 g/mol
Exact Mass259.11
IUPAC Nametrifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide
SMILESCc1cc([B-](F)(F)F)ccc1OC1CCCOC1
InChIInChI=1S/C12H15BF3O2/c1-9-7-10(13(14,15)16)4-5-12(9)18-11-3-2-6-17-8-11/h4-5,7,11H,2-3,6,8H2,1H3/q-1
InChIKeyIGZKOUDPXGDXKL-UHFFFAOYSA-N
XLogP2.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-fluoro-2-methylphenoxy)oxane
CID 107137933
1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane
CID 107137317
3-(4-fluoro-3-methylphenoxy)oxane
CID 107137923
1-[5-methyl-2-(oxan-3-yloxy)phenyl]ethanol
CID 107135051
2-methyl-3-(oxan-3-yloxy)phenol
CID 107135241
1-[5-fluoro-2-(oxan-3-yloxy)phenyl]-N-methylmethanamine
CID 107695044
3-chloro-4-(oxan-3-yloxy)aniline
CID 107134076
5-chloro-2-(oxan-3-yloxy)aniline
CID 107134074
N'-hydroxy-4-methyl-3-(oxan-3-yloxy)benzenecarboximidamide
CID 107656852
1-[4-methoxy-3-(oxan-3-yloxy)phenyl]cyclobutan-1-amine
CID 117444451
1-[3-methoxy-4-(oxan-3-yloxy)phenyl]cyclopentan-1-amine
CID 117470745
(1R)-1-[4-methyl-2-(oxan-3-yloxy)phenyl]ethanol
CID 107135084

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide?
The IUPAC name of trifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide (CID 107135258) is trifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide.
What is the SMILES notation for trifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide?
The canonical SMILES for trifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide is Cc1cc([B-](F)(F)F)ccc1OC1CCCOC1.
What is the InChIKey of trifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide?
The InChIKey is IGZKOUDPXGDXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BF3O2/c1-9-7-10(13(14,15)16)4-5-12(9)18-11-3-2-6-17-8-11/h4-5,7,11H,2-3,6,8H2,1H3/q-1.
What are the key properties of trifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide?
trifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide has a molecular weight of 259.06 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-methyl-4-(oxan-3-yloxy)phenyl]boranuide is sourced from PubChem (CID 107135258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).