N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide

C13H17BrFNO — CID 114314455

IUPACN-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
SMILESCCC(C)(CBr)NC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C13H17BrFNO/c1-4-13(3,8-14)16-12(17)10-6-5-9(2)11(15)7-10/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyBVOJWTZKMJTFCA-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.43
Rot. Bonds4

About N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide

N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide (PubChem CID 114314455) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
PubChem CID114314455
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC NameN-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
SMILESCCC(C)(CBr)NC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C13H17BrFNO/c1-4-13(3,8-14)16-12(17)10-6-5-9(2)11(15)7-10/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyBVOJWTZKMJTFCA-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
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

N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide
CID 114314492
N-(1-bromo-2-methylbutan-2-yl)-3-methoxy-4-methylbenzamide
CID 114314575
3-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methylbenzamide
CID 62517240
N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide
CID 114314436
N-(1-amino-2,4-dimethylpentan-2-yl)-3-fluoro-4-methylbenzamide
CID 81486078
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide
CID 114010919
3,4-difluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 113356518
N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 114314347
3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide
CID 114303771
N-(1-bromo-2-methylbutan-2-yl)-4-butoxybenzamide
CID 114314567
N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide
CID 114314541
4-bromo-N-(1-bromo-3-methylpentan-3-yl)-3-methylbenzamide
CID 114153164

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide?
The IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide (CID 114314455) is N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide is CCC(C)(CBr)NC(=O)c1ccc(C)c(F)c1.
What is the InChIKey of N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide?
The InChIKey is BVOJWTZKMJTFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-4-13(3,8-14)16-12(17)10-6-5-9(2)11(15)7-10/h5-7H,4,8H2,1-3H3,(H,16,17).
What are the key properties of N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide?
N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide has a molecular weight of 302.19 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 114314455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).