N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide

C13H17BrFNO2 — CID 113275585

IUPACN-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide
SMILESCCC(C)(CBr)NC(=O)c1c(F)cccc1OC
InChIInChI=1S/C13H17BrFNO2/c1-4-13(2,8-14)16-12(17)11-9(15)6-5-7-10(11)18-3/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyGVBHKHPTQZRMOG-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.13
Rot. Bonds5

About N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide

N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide (PubChem CID 113275585) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide
PubChem CID113275585
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC NameN-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide
SMILESCCC(C)(CBr)NC(=O)c1c(F)cccc1OC
InChIInChI=1S/C13H17BrFNO2/c1-4-13(2,8-14)16-12(17)11-9(15)6-5-7-10(11)18-3/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyGVBHKHPTQZRMOG-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide
CID 113274115
N-(2-amino-2-methylpropyl)-2-fluoro-6-methoxybenzamide
CID 81483225
N-(1-bromo-2-methylbutan-2-yl)-2-methoxy-5-methylbenzamide
CID 113275633
N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-6-hydroxybenzamide
CID 107016825
N-(1-bromo-2-methylbutan-2-yl)-3-methoxy-4-methylbenzamide
CID 114314575
N-(1-bromo-3-methylpentan-3-yl)-2-hydroxy-3-methoxybenzamide
CID 114153212
3-[(2-fluoro-6-methoxybenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66174619
2-amino-3-methoxy-N-(3-methylpentan-3-yl)benzamide
CID 114174079
N-(1-bromo-2-methylbutan-2-yl)-3,5-dimethoxybenzamide
CID 113275625
N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
CID 114314455
N-[3-(ethylamino)propyl]-2-fluoro-6-methoxybenzamide
CID 65434428
N-(2-bromopentyl)-2-fluoro-6-methoxybenzamide
CID 113496506

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide?
The IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide (CID 113275585) is N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide.
What is the SMILES notation for N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide?
The canonical SMILES for N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide is CCC(C)(CBr)NC(=O)c1c(F)cccc1OC.
What is the InChIKey of N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide?
The InChIKey is GVBHKHPTQZRMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-4-13(2,8-14)16-12(17)11-9(15)6-5-7-10(11)18-3/h5-7H,4,8H2,1-3H3,(H,16,17).
What are the key properties of N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide?
N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide has a molecular weight of 318.19 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide is sourced from PubChem (CID 113275585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).