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

C16H21BF4O3 — CID 139609117

IUPAC2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane
SMILESCCCCCCC1COB(c2ccc(OC(F)(F)F)c(F)c2)OC1
InChIInChI=1S/C16H21BF4O3/c1-2-3-4-5-6-12-10-22-17(23-11-12)13-7-8-15(14(18)9-13)24-16(19,20)21/h7-9,12H,2-6,10-11H2,1H3
InChIKeyHYBZFDPIVPNVQU-UHFFFAOYSA-N
MW348.15 g/mol
LogP4.05
Rot. Bonds7

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

2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane (PubChem CID 139609117) has the molecular formula C16H21BF4O3 and a molecular weight of 348.15 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane
PubChem CID139609117
Molecular FormulaC16H21BF4O3
Molecular Weight348.15 g/mol
Exact Mass348.15
IUPAC Name2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane
SMILESCCCCCCC1COB(c2ccc(OC(F)(F)F)c(F)c2)OC1
InChIInChI=1S/C16H21BF4O3/c1-2-3-4-5-6-12-10-22-17(23-11-12)13-7-8-15(14(18)9-13)24-16(19,20)21/h7-9,12H,2-6,10-11H2,1H3
InChIKeyHYBZFDPIVPNVQU-UHFFFAOYSA-N
XLogP4.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 54.05
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

2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane
CID 139609158
2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane
CID 54202924
5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane
CID 139609166
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653938
4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid
CID 14549142
5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane
CID 139617397
4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile
CID 14437609
2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane
CID 139617290
5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane
CID 139617364
2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane
CID 102071946
(3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 54266000

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane (CID 139609117) is 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane is CCCCCCC1COB(c2ccc(OC(F)(F)F)c(F)c2)OC1.
What is the InChIKey of 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane?
The InChIKey is HYBZFDPIVPNVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BF4O3/c1-2-3-4-5-6-12-10-22-17(23-11-12)13-7-8-15(14(18)9-13)24-16(19,20)21/h7-9,12H,2-6,10-11H2,1H3.
What are the key properties of 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane?
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane has a molecular weight of 348.15 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane is sourced from PubChem (CID 139609117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).