N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C16H21BFNO3 — CID 164513669

IUPACN-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(F)c(C(=O)NC3CC3)c2)OC1(C)C
InChIInChI=1S/C16H21BFNO3/c1-15(2)16(3,4)22-17(21-15)10-5-8-13(18)12(9-10)14(20)19-11-6-7-11/h5,8-9,11H,6-7H2,1-4H3,(H,19,20)
InChIKeyHNVLBXQXMSOLSY-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.02
Rot. Bonds3

About N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 164513669) has the molecular formula C16H21BFNO3 and a molecular weight of 305.16 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID164513669
Molecular FormulaC16H21BFNO3
Molecular Weight305.16 g/mol
Exact Mass305.16
IUPAC NameN-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(F)c(C(=O)NC3CC3)c2)OC1(C)C
InChIInChI=1S/C16H21BFNO3/c1-15(2)16(3,4)22-17(21-15)10-5-8-13(18)12(9-10)14(20)19-11-6-7-11/h5,8-9,11H,6-7H2,1-4H3,(H,19,20)
InChIKeyHNVLBXQXMSOLSY-UHFFFAOYSA-N
XLogP2.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 134812096
N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 167713480
N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166009677
N-(3-chlorophenyl)-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 169074886
2-fluoro-5-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 62515661
N-(4-chlorocyclohexyl)-2-fluoro-5-methylbenzamide
CID 113271582
2-fluoro-N-(4-hydroxycyclohexyl)-5-methylbenzamide
CID 62508927
1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 66679229
N-piperidin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
CID 176730943
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
5-amino-2-fluoro-N-(4-methylcyclohexyl)benzamide
CID 43510704
2-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164946099

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 164513669) is N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2ccc(F)c(C(=O)NC3CC3)c2)OC1(C)C.
What is the InChIKey of N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is HNVLBXQXMSOLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BFNO3/c1-15(2)16(3,4)22-17(21-15)10-5-8-13(18)12(9-10)14(20)19-11-6-7-11/h5,8-9,11H,6-7H2,1-4H3,(H,19,20).
What are the key properties of N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 305.16 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 164513669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).