methane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid

C11H14BF3O2 — CID 144744690

IUPACmethane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid
SMILESC.CC=COB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10BF3O2.CH4/c1-2-6-16-11(15)9-5-3-4-8(7-9)10(12,13)14;/h2-7,15H,1H3;1H4
InChIKeyVVKGNSNRQZQNKW-UHFFFAOYSA-N
MW246.04 g/mol
LogP2.58
Rot. Bonds3

About methane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid

methane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid (PubChem CID 144744690) has the molecular formula C11H14BF3O2 and a molecular weight of 246.04 g/mol. Its IUPAC name is methane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid.

Molecular Properties

Compound Namemethane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid
PubChem CID144744690
Molecular FormulaC11H14BF3O2
Molecular Weight246.04 g/mol
Exact Mass246.10
IUPAC Namemethane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid
SMILESC.CC=COB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10BF3O2.CH4/c1-2-6-16-11(15)9-5-3-4-8(7-9)10(12,13)14;/h2-7,15H,1H3;1H4
InChIKeyVVKGNSNRQZQNKW-UHFFFAOYSA-N
XLogP2.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.04
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[3-(trifluoromethyl)phenyl]boronic acid
CID 160780099
fluoro-bis[3-(trifluoromethyl)phenyl]borane
CID 71345688
1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene
CID 144854225
(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 68674197
1-pent-2-en-3-yloxy-3-(trifluoromethyl)benzene
CID 123153369
1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 3857608
bis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)
CID 141004875
(E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol
CID 58289073
[(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate
CID 143118268
CID 174762145
CID 174762145
methoxy-[3-(trifluoromethoxy)phenyl]borinic acid
CID 147615365
3-(trifluoromethyl)phenol;hydrochloride
CID 175833042

Frequently Asked Questions

What is the IUPAC name of methane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid?
The IUPAC name of methane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid (CID 144744690) is methane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid.
What is the SMILES notation for methane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid?
The canonical SMILES for methane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid is C.CC=COB(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid?
The InChIKey is VVKGNSNRQZQNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BF3O2.CH4/c1-2-6-16-11(15)9-5-3-4-8(7-9)10(12,13)14;/h2-7,15H,1H3;1H4.
What are the key properties of methane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid?
methane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid has a molecular weight of 246.04 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid is sourced from PubChem (CID 144744690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).