2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H23BF4O2 — CID 171109942

IUPAC2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC(C=C(F)B1OC(C)(C)C(C)(C)O1)CCC(F)(F)F
InChIInChI=1S/C14H23BF4O2/c1-6-10(7-8-14(17,18)19)9-11(16)15-20-12(2,3)13(4,5)21-15/h9-10H,6-8H2,1-5H3
InChIKeyROMXBDWRJVUHTN-UHFFFAOYSA-N
MW310.14 g/mol
LogP4.84
Rot. Bonds5

About 2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171109942) has the molecular formula C14H23BF4O2 and a molecular weight of 310.14 g/mol. Its IUPAC name is 2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171109942
Molecular FormulaC14H23BF4O2
Molecular Weight310.14 g/mol
Exact Mass310.17
IUPAC Name2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC(C=C(F)B1OC(C)(C)C(C)(C)O1)CCC(F)(F)F
InChIInChI=1S/C14H23BF4O2/c1-6-10(7-8-14(17,18)19)9-11(16)15-20-12(2,3)13(4,5)21-15/h9-10H,6-8H2,1-5H3
InChIKeyROMXBDWRJVUHTN-UHFFFAOYSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 54.84
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

4,4,5,5-Tetramethyl-2-[4-(trifluoromethyl)-1-cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 11565340
2-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 137935701
2-[(3R)-1,1-difluoronon-1-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177421331
2-[(1R)-1-cyclohexyl-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177469361
2-(4-(Difluoromethyl)cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90092796
4,4,5,5-tetramethyl-2-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 99738002
4,4,5,5-Tetramethyl-2-((E)-2-((1r,4r)-4-(trifluoromethyl)cyclohexyl)vinyl)-1,3,2-dioxaborolane
CID 156741241
2-(4,4-Difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
CID 163980399
4-(4-Fluorobut-3-enyl)-2-(3-fluoroprop-2-enyl)-4,5,5-trimethyl-1,3,2-dioxaborolane
CID 168155011
Ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 170757577
CID 171371447
CID 171371447
4-Ethyl-4,5,5-trimethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 173829719

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171109942) is 2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCC(C=C(F)B1OC(C)(C)C(C)(C)O1)CCC(F)(F)F.
What is the InChIKey of 2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ROMXBDWRJVUHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BF4O2/c1-6-10(7-8-14(17,18)19)9-11(16)15-20-12(2,3)13(4,5)21-15/h9-10H,6-8H2,1-5H3.
What are the key properties of 2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 310.14 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171109942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).