N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C17H23BFNO4 — CID 166009677

IUPACN-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C(=O)NC1CC1
InChIInChI=1S/C17H23BFNO4/c1-16(2)17(3,4)24-18(23-16)10-8-12(19)14(13(9-10)22-5)15(21)20-11-6-7-11/h8-9,11H,6-7H2,1-5H3,(H,20,21)
InChIKeyTVFQKZORMKVXCQ-UHFFFAOYSA-N
MW335.18 g/mol
LogP2.03
Rot. Bonds4

About N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 166009677) has the molecular formula C17H23BFNO4 and a molecular weight of 335.18 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID166009677
Molecular FormulaC17H23BFNO4
Molecular Weight335.18 g/mol
Exact Mass335.17
IUPAC NameN-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C(=O)NC1CC1
InChIInChI=1S/C17H23BFNO4/c1-16(2)17(3,4)24-18(23-16)10-8-12(19)14(13(9-10)22-5)15(21)20-11-6-7-11/h8-9,11H,6-7H2,1-5H3,(H,20,21)
InChIKeyTVFQKZORMKVXCQ-UHFFFAOYSA-N
XLogP2.03
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 166009677) is N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is COc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is TVFQKZORMKVXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BFNO4/c1-16(2)17(3,4)24-18(23-16)10-8-12(19)14(13(9-10)22-5)15(21)20-11-6-7-11/h8-9,11H,6-7H2,1-5H3,(H,20,21).
What are the key properties of N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 335.18 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 166009677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).