3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

C16H19BF4O4 — CID 170802201

IUPAC3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2ccc(OC(F)(F)F)cc2F)CO)OC1(C)C
InChIInChI=1S/C16H19BF4O4/c1-14(2)15(3,4)25-17(24-14)11(9-22)7-10-5-6-12(8-13(10)18)23-16(19,20)21/h5-8,22H,9H2,1-4H3
InChIKeyKKSNKVGXJMZKKU-UHFFFAOYSA-N
MW362.13 g/mol
LogP3.73
Rot. Bonds4

About 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (PubChem CID 170802201) has the molecular formula C16H19BF4O4 and a molecular weight of 362.13 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
PubChem CID170802201
Molecular FormulaC16H19BF4O4
Molecular Weight362.13 g/mol
Exact Mass362.13
IUPAC Name3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2ccc(OC(F)(F)F)cc2F)CO)OC1(C)C
InChIInChI=1S/C16H19BF4O4/c1-14(2)15(3,4)25-17(24-14)11(9-22)7-10-5-6-12(8-13(10)18)23-16(19,20)21/h5-8,22H,9H2,1-4H3
InChIKeyKKSNKVGXJMZKKU-UHFFFAOYSA-N
XLogP3.73
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.13
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (CID 170802201) is 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is CC1(C)OB(C(=Cc2ccc(OC(F)(F)F)cc2F)CO)OC1(C)C.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The InChIKey is KKSNKVGXJMZKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BF4O4/c1-14(2)15(3,4)25-17(24-14)11(9-22)7-10-5-6-12(8-13(10)18)23-16(19,20)21/h5-8,22H,9H2,1-4H3.
What are the key properties of 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol has a molecular weight of 362.13 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 170802201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).