2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H24BFO4 — CID 147796105

IUPAC2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCCCF
InChIInChI=1S/C16H24BFO4/c1-15(2)16(3,4)22-17(21-15)12-7-8-13(19-5)14(11-12)20-10-6-9-18/h7-8,11H,6,9-10H2,1-5H3
InChIKeyHKOZHJFNKJIXGA-UHFFFAOYSA-N
MW310.17 g/mol
LogP2.73
Rot. Bonds6

About 2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 147796105) has the molecular formula C16H24BFO4 and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID147796105
Molecular FormulaC16H24BFO4
Molecular Weight310.17 g/mol
Exact Mass310.18
IUPAC Name2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCCCF
InChIInChI=1S/C16H24BFO4/c1-15(2)16(3,4)22-17(21-15)12-7-8-13(19-5)14(11-12)20-10-6-9-18/h7-8,11H,6,9-10H2,1-5H3
InChIKeyHKOZHJFNKJIXGA-UHFFFAOYSA-N
XLogP2.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58879562
[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl hypofluorite
CID 145420344
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525
2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121004358
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772584
2-[4-(difluoromethyl)-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58452623
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 91526823
4-bromo-2-(3-fluoropropoxy)-1-methoxybenzene
CID 146460696
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol
CID 67294073
2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772488

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 147796105) is 2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCCCF.
What is the InChIKey of 2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HKOZHJFNKJIXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BFO4/c1-15(2)16(3,4)22-17(21-15)12-7-8-13(19-5)14(11-12)20-10-6-9-18/h7-8,11H,6,9-10H2,1-5H3.
What are the key properties of 2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 310.17 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 147796105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).