4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole

C18H22BFN2O2 — CID 168993646

IUPAC4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole
SMILESCC1(C)OB(c2ccc(-n3cnc(C4CC4)c3)c(F)c2)OC1(C)C
InChIInChI=1S/C18H22BFN2O2/c1-17(2)18(3,4)24-19(23-17)13-7-8-16(14(20)9-13)22-10-15(21-11-22)12-5-6-12/h7-12H,5-6H2,1-4H3
InChIKeyRBWGUJHPBDMFKI-UHFFFAOYSA-N
MW328.20 g/mol
LogP3.19
Rot. Bonds3

About 4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole

4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole (PubChem CID 168993646) has the molecular formula C18H22BFN2O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole.

Molecular Properties

Compound Name4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole
PubChem CID168993646
Molecular FormulaC18H22BFN2O2
Molecular Weight328.20 g/mol
Exact Mass328.18
IUPAC Name4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole
SMILESCC1(C)OB(c2ccc(-n3cnc(C4CC4)c3)c(F)c2)OC1(C)C
InChIInChI=1S/C18H22BFN2O2/c1-17(2)18(3,4)24-19(23-17)13-7-8-16(14(20)9-13)22-10-15(21-11-22)12-5-6-12/h7-12H,5-6H2,1-4H3
InChIKeyRBWGUJHPBDMFKI-UHFFFAOYSA-N
XLogP3.19
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-fluorophenyl)-4-cyclopropylimidazole
CID 168993364
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
2-cyclopropyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 176676479
1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
CID 66521590
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazine
CID 75487385
2-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 75486703
2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 168993402
3-(4-cyclopropylimidazol-1-yl)-5-fluoropyridin-2-amine
CID 175797549
tert-butyl N-[(3S)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]carbamate
CID 91048658
2-(3-fluoropyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 140760789
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine
CID 140838775

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole?
The IUPAC name of 4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole (CID 168993646) is 4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole.
What is the SMILES notation for 4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole?
The canonical SMILES for 4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole is CC1(C)OB(c2ccc(-n3cnc(C4CC4)c3)c(F)c2)OC1(C)C.
What is the InChIKey of 4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole?
The InChIKey is RBWGUJHPBDMFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BFN2O2/c1-17(2)18(3,4)24-19(23-17)13-7-8-16(14(20)9-13)22-10-15(21-11-22)12-5-6-12/h7-12H,5-6H2,1-4H3.
What are the key properties of 4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole?
4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole has a molecular weight of 328.20 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole is sourced from PubChem (CID 168993646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).