5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane

C19H20BF3O3 — CID 139617397

IUPAC5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane
SMILESCCCC1COB(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)OC1
InChIInChI=1S/C19H20BF3O3/c1-2-3-14-12-24-20(25-13-14)17-8-4-15(5-9-17)16-6-10-18(11-7-16)26-19(21,22)23/h4-11,14H,2-3,12-13H2,1H3
InChIKeyARJBXTCNILIPOR-UHFFFAOYSA-N
MW364.17 g/mol
LogP4.41
Rot. Bonds5

About 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane

5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane (PubChem CID 139617397) has the molecular formula C19H20BF3O3 and a molecular weight of 364.17 g/mol. Its IUPAC name is 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane
PubChem CID139617397
Molecular FormulaC19H20BF3O3
Molecular Weight364.17 g/mol
Exact Mass364.15
IUPAC Name5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane
SMILESCCCC1COB(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)OC1
InChIInChI=1S/C19H20BF3O3/c1-2-3-14-12-24-20(25-13-14)17-8-4-15(5-9-17)16-6-10-18(11-7-16)26-19(21,22)23/h4-11,14H,2-3,12-13H2,1H3
InChIKeyARJBXTCNILIPOR-UHFFFAOYSA-N
XLogP4.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane
CID 139609166
1-methyl-4-propyl-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]silinane
CID 22875778
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane
CID 139609117
4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
CID 156643582
2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656593
5-propyl-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]-1,3-dioxane
CID 22876727
(4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809535
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 67872069
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane
CID 139617364
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142

Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane?
The IUPAC name of 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane (CID 139617397) is 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane.
What is the SMILES notation for 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane?
The canonical SMILES for 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane is CCCC1COB(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)OC1.
What is the InChIKey of 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane?
The InChIKey is ARJBXTCNILIPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BF3O3/c1-2-3-14-12-24-20(25-13-14)17-8-4-15(5-9-17)16-6-10-18(11-7-16)26-19(21,22)23/h4-11,14H,2-3,12-13H2,1H3.
What are the key properties of 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane?
5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane has a molecular weight of 364.17 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane is sourced from PubChem (CID 139617397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).