2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H25BF4O2 — CID 171759107

IUPAC2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C23CC(C(F)(F)C4(c5ccc(F)cc5F)CC4)(C2)C3)OC1(C)C
InChIInChI=1S/C21H25BF4O2/c1-16(2)17(3,4)28-22(27-16)19-10-18(11-19,12-19)21(25,26)20(7-8-20)14-6-5-13(23)9-15(14)24/h5-6,9H,7-8,10-12H2,1-4H3
InChIKeyOGMFWEKABHSGLD-UHFFFAOYSA-N
MW396.23 g/mol
LogP5.65
Rot. Bonds4

About 2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171759107) has the molecular formula C21H25BF4O2 and a molecular weight of 396.23 g/mol. Its IUPAC name is 2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171759107
Molecular FormulaC21H25BF4O2
Molecular Weight396.23 g/mol
Exact Mass396.19
IUPAC Name2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C23CC(C(F)(F)C4(c5ccc(F)cc5F)CC4)(C2)C3)OC1(C)C
InChIInChI=1S/C21H25BF4O2/c1-16(2)17(3,4)28-22(27-16)19-10-18(11-19,12-19)21(25,26)20(7-8-20)14-6-5-13(23)9-15(14)24/h5-6,9H,7-8,10-12H2,1-4H3
InChIKeyOGMFWEKABHSGLD-UHFFFAOYSA-N
XLogP5.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.23
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

(2S)-2-(2,4-difluorophenyl)-2-methyloxirane
CID 123185465
3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile
CID 171759354
1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842312
1-(2,4-difluorophenyl)-N-methylcyclopropan-1-amine
CID 83684038
4-(2,4-difluorophenyl)-4-methylpiperidine-2,6-dione
CID 63156404
4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one
CID 171759255
N-[[5-(2,4-difluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methylpropan-2-amine
CID 65008669
6-fluoro-1-methylspiro[2H-indole-3,1'-cyclohexane]
CID 156796258
4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane
CID 167313197
2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164510866
4-(2,4-difluorophenyl)-4-fluoropiperidine
CID 71239192
N-[[1-(2,4-difluorophenyl)-3,3-dimethylcyclobutyl]methyl]propan-2-amine
CID 64999494

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171759107) is 2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C23CC(C(F)(F)C4(c5ccc(F)cc5F)CC4)(C2)C3)OC1(C)C.
What is the InChIKey of 2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OGMFWEKABHSGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BF4O2/c1-16(2)17(3,4)28-22(27-16)19-10-18(11-19,12-19)21(25,26)20(7-8-20)14-6-5-13(23)9-15(14)24/h5-6,9H,7-8,10-12H2,1-4H3.
What are the key properties of 2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 396.23 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171759107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).