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

C16H22BFN2O3 — CID 66679229

IUPAC1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCC1(C)OB(c2ccc(NC(=O)NC3CC3)cc2F)OC1(C)C
InChIInChI=1S/C16H22BFN2O3/c1-15(2)16(3,4)23-17(22-15)12-8-7-11(9-13(12)18)20-14(21)19-10-5-6-10/h7-10H,5-6H2,1-4H3,(H2,19,20,21)
InChIKeyTUUQMTWRNYYSEE-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.41
Rot. Bonds3

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

1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (PubChem CID 66679229) has the molecular formula C16H22BFN2O3 and a molecular weight of 320.17 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
PubChem CID66679229
Molecular FormulaC16H22BFN2O3
Molecular Weight320.17 g/mol
Exact Mass320.17
IUPAC Name1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCC1(C)OB(c2ccc(NC(=O)NC3CC3)cc2F)OC1(C)C
InChIInChI=1S/C16H22BFN2O3/c1-15(2)16(3,4)23-17(22-15)12-8-7-11(9-13(12)18)20-14(21)19-10-5-6-10/h7-10H,5-6H2,1-4H3,(H2,19,20,21)
InChIKeyTUUQMTWRNYYSEE-UHFFFAOYSA-N
XLogP2.41
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 68738175
1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 154814934
1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 171392953
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
N-[5-(cyclopropylcarbamoylamino)-2-fluorophenyl]acetamide
CID 47162368
N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164513669
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
1-cyclohexyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 64780517
N-cyclopropyl-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 134812096
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]acetamide
CID 171393278
2-fluoro-5-[(4-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61185098
2-fluoro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 107796002

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (CID 66679229) is 1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is CC1(C)OB(c2ccc(NC(=O)NC3CC3)cc2F)OC1(C)C.
What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The InChIKey is TUUQMTWRNYYSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BFN2O3/c1-15(2)16(3,4)23-17(22-15)12-8-7-11(9-13(12)18)20-14(21)19-10-5-6-10/h7-10H,5-6H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea has a molecular weight of 320.17 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is sourced from PubChem (CID 66679229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).