2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H19BF4O2 — CID 165431042

IUPAC2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(c1cc(F)ccc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F
InChIInChI=1S/C15H19BF4O2/c1-9(15(18,19)20)11-8-10(17)6-7-12(11)16-21-13(2,3)14(4,5)22-16/h6-9H,1-5H3
InChIKeyUIUBXNWVCNZDEZ-UHFFFAOYSA-N
MW318.12 g/mol
LogP3.79
Rot. Bonds2

About 2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 165431042) has the molecular formula C15H19BF4O2 and a molecular weight of 318.12 g/mol. Its IUPAC name is 2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID165431042
Molecular FormulaC15H19BF4O2
Molecular Weight318.12 g/mol
Exact Mass318.14
IUPAC Name2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(c1cc(F)ccc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F
InChIInChI=1S/C15H19BF4O2/c1-9(15(18,19)20)11-8-10(17)6-7-12(11)16-21-13(2,3)14(4,5)22-16/h6-9H,1-5H3
InChIKeyUIUBXNWVCNZDEZ-UHFFFAOYSA-N
XLogP3.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131590787
[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 56776827
2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79663228
2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 75486926
2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59420260
ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142362387
4,4,5,5-tetramethyl-2-[2,3,4-trifluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 56973103
2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine
CID 145001752
2-(2-fluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661221
(S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191382
7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 123938422
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 165431042) is 2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(c1cc(F)ccc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F.
What is the InChIKey of 2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is UIUBXNWVCNZDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BF4O2/c1-9(15(18,19)20)11-8-10(17)6-7-12(11)16-21-13(2,3)14(4,5)22-16/h6-9H,1-5H3.
What are the key properties of 2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 318.12 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 165431042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).