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

C18H25BFNO3 — CID 171905768

IUPACN-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCc1cc(C(=O)NCC2CC2)c(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H25BFNO3/c1-11-8-13(16(22)21-10-12-6-7-12)15(20)9-14(11)19-23-17(2,3)18(4,5)24-19/h8-9,12H,6-7,10H2,1-5H3,(H,21,22)
InChIKeyLKNZWVQJKPCLHD-UHFFFAOYSA-N
MW333.21 g/mol
LogP2.57
Rot. Bonds4

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

N-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 171905768) has the molecular formula C18H25BFNO3 and a molecular weight of 333.21 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID171905768
Molecular FormulaC18H25BFNO3
Molecular Weight333.21 g/mol
Exact Mass333.19
IUPAC NameN-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCc1cc(C(=O)NCC2CC2)c(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H25BFNO3/c1-11-8-13(16(22)21-10-12-6-7-12)15(20)9-14(11)19-23-17(2,3)18(4,5)24-19/h8-9,12H,6-7,10H2,1-5H3,(H,21,22)
InChIKeyLKNZWVQJKPCLHD-UHFFFAOYSA-N
XLogP2.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 52.57
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-ethyl-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171905763
2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171905762
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 167713479
2-bromo-5-(cyclopropylmethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65370657
2-fluoro-4-methoxy-N-(oxan-4-ylmethyl)benzamide
CID 113228962
5-chloro-2-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 114146514
4-chloro-N-[(4-chlorocyclohexyl)methyl]-2-methylbenzamide
CID 106134057
N-[(4-ethylcyclohexyl)methyl]-2-fluoro-3-methylbenzamide
CID 81480761
2-fluoro-4-methoxy-N-(oxolan-3-ylmethyl)benzamide
CID 113222377
2-chloro-5-(cyclopentylmethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372080
5-chloro-N-(cyclohexylmethyl)-2-fluorobenzamide
CID 60674706

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 171905768) is N-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is Cc1cc(C(=O)NCC2CC2)c(F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is LKNZWVQJKPCLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BFNO3/c1-11-8-13(16(22)21-10-12-6-7-12)15(20)9-14(11)19-23-17(2,3)18(4,5)24-19/h8-9,12H,6-7,10H2,1-5H3,(H,21,22).
What are the key properties of N-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 333.21 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 171905768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).