N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide

C15H21BrFNO — CID 114164719

IUPACN-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide
SMILESCCC(CC)(CBr)CNC(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C15H21BrFNO/c1-4-15(5-2,9-16)10-18-14(19)12-6-7-13(17)11(3)8-12/h6-8H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeySYNBGYBGIHBGRG-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.07
Rot. Bonds6

About N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide

N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide (PubChem CID 114164719) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide
PubChem CID114164719
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC NameN-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide
SMILESCCC(CC)(CBr)CNC(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C15H21BrFNO/c1-4-15(5-2,9-16)10-18-14(19)12-6-7-13(17)11(3)8-12/h6-8H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeySYNBGYBGIHBGRG-UHFFFAOYSA-N
XLogP4.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(aminomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide
CID 106250501
N-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-3-methylbenzamide
CID 106255744
N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide
CID 114164806
N-[2-(bromomethyl)-2-ethylbutyl]-2,4-difluoro-5-methylbenzamide
CID 106254991
N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide
CID 106255437
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide
CID 114010919
N-[2-(bromomethyl)-2-ethylbutyl]-3-chlorobenzamide
CID 106254903
N-[2-(bromomethyl)-2-ethylbutyl]-2,4-difluorobenzamide
CID 106255574
N-[2-(bromomethyl)-2-ethylbutyl]-3,5-dihydroxybenzamide
CID 106255765
N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 107233716
4-fluoro-N-[2-(methanesulfonamido)-2-methylpropyl]-3-methylbenzamide
CID 63862642
N-(3,3-dimethylbutyl)-4-fluoro-3-methylbenzamide
CID 115611491

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide (CID 114164719) is N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide is CCC(CC)(CBr)CNC(=O)c1ccc(F)c(C)c1.
What is the InChIKey of N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide?
The InChIKey is SYNBGYBGIHBGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO/c1-4-15(5-2,9-16)10-18-14(19)12-6-7-13(17)11(3)8-12/h6-8H,4-5,9-10H2,1-3H3,(H,18,19).
What are the key properties of N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide?
N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide has a molecular weight of 330.24 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 114164719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).