N-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide

C13H17BrFNO — CID 115364948

IUPACN-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NCC(C)(C)CBr)c1
InChIInChI=1S/C13H17BrFNO/c1-9-4-5-11(15)10(6-9)12(17)16-8-13(2,3)7-14/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeySKQRGKGOKFFNNP-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.29
Rot. Bonds4

About N-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide

N-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide (PubChem CID 115364948) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide
PubChem CID115364948
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NCC(C)(C)CBr)c1
InChIInChI=1S/C13H17BrFNO/c1-9-4-5-11(15)10(6-9)12(17)16-8-13(2,3)7-14/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeySKQRGKGOKFFNNP-UHFFFAOYSA-N
XLogP3.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 62510396
N-(3-bromo-2,2-dimethylpropyl)-2,3,4-trifluorobenzamide
CID 115364841
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-fluoro-5-methylbenzamide
CID 103839903
N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide
CID 82773293
N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-5-methylbenzamide
CID 113245162
N-(3-bromo-2,2-dimethylpropyl)-2,5-dichlorobenzamide
CID 115364763
5-bromo-2-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 103772446
2-fluoro-N-(2-hydroxyethyl)-5-methylbenzamide
CID 62511184
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-fluoro-5-methylbenzamide
CID 111479170
N-(2-amino-2-oxoethyl)-2-fluoro-5-methylbenzamide
CID 62511254
N-(4-amino-2,2-dimethylbutyl)-2,5-difluorobenzamide
CID 106139692
5-chloro-N-(4-chloro-2,2-dimethylbutyl)-2-fluorobenzamide
CID 106143106

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide (CID 115364948) is N-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide is Cc1ccc(F)c(C(=O)NCC(C)(C)CBr)c1.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide?
The InChIKey is SKQRGKGOKFFNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-9-4-5-11(15)10(6-9)12(17)16-8-13(2,3)7-14/h4-6H,7-8H2,1-3H3,(H,16,17).
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide?
N-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide has a molecular weight of 302.19 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 115364948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).