[(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine

C15H19BF3NO2 — CID 69283192

IUPAC[(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine
SMILESCC1(C)OC[C@@H](/C=C/c2ccc(C(F)(F)F)cc2)B1OCN
InChIInChI=1S/C15H19BF3NO2/c1-14(2)16(22-10-20)13(9-21-14)8-5-11-3-6-12(7-4-11)15(17,18)19/h3-8,13H,9-10,20H2,1-2H3/b8-5+/t13-/m1/s1
InChIKeyGKWWHLVKVHGWSF-OQHXTRMZSA-N
MW313.13 g/mol
LogP3.36
Rot. Bonds4

About [(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine

[(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine (PubChem CID 69283192) has the molecular formula C15H19BF3NO2 and a molecular weight of 313.13 g/mol. Its IUPAC name is [(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine.

Molecular Properties

Compound Name[(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine
PubChem CID69283192
Molecular FormulaC15H19BF3NO2
Molecular Weight313.13 g/mol
Exact Mass313.15
IUPAC Name[(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine
SMILESCC1(C)OC[C@@H](/C=C/c2ccc(C(F)(F)F)cc2)B1OCN
InChIInChI=1S/C15H19BF3NO2/c1-14(2)16(22-10-20)13(9-21-14)8-5-11-3-6-12(7-4-11)15(17,18)19/h3-8,13H,9-10,20H2,1-2H3/b8-5+/t13-/m1/s1
InChIKeyGKWWHLVKVHGWSF-OQHXTRMZSA-N
XLogP3.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxirane
CID 59001960
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
[(1S,2R,5S)-2-ethenyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]oxy-trimethylsilane
CID 15418783
(4R)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxolan-2-ol
CID 102486493
5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane
CID 24999076
1-ethyl-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 76576198
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
1-[(E)-2-[(3R)-3-ethenylcyclopentyl]ethenyl]-4-(trifluoromethyl)benzene
CID 166936181
diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 102473367
2-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]butan-2-amine
CID 89087487
(2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane
CID 163579316
1,4-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]piperazine
CID 72503526

Frequently Asked Questions

What is the IUPAC name of [(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine?
The IUPAC name of [(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine (CID 69283192) is [(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine.
What is the SMILES notation for [(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine?
The canonical SMILES for [(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine is CC1(C)OC[C@@H](/C=C/c2ccc(C(F)(F)F)cc2)B1OCN.
What is the InChIKey of [(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine?
The InChIKey is GKWWHLVKVHGWSF-OQHXTRMZSA-N. The full InChI is InChI=1S/C15H19BF3NO2/c1-14(2)16(22-10-20)13(9-21-14)8-5-11-3-6-12(7-4-11)15(17,18)19/h3-8,13H,9-10,20H2,1-2H3/b8-5+/t13-/m1/s1.
What are the key properties of [(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine?
[(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine has a molecular weight of 313.13 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2,2-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxaborolan-3-yl]oxymethanamine is sourced from PubChem (CID 69283192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).