2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline

C14H21BrFN — CID 107082126

IUPAC2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline
SMILESCC(N(C)c1ccc(F)cc1CBr)C(C)(C)C
InChIInChI=1S/C14H21BrFN/c1-10(14(2,3)4)17(5)13-7-6-12(16)8-11(13)9-15/h6-8,10H,9H2,1-5H3
InChIKeyURGJJAWTLXGMMU-UHFFFAOYSA-N
MW302.23 g/mol
LogP4.59
Rot. Bonds3

About 2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline

2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline (PubChem CID 107082126) has the molecular formula C14H21BrFN and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline.

Molecular Properties

Compound Name2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline
PubChem CID107082126
Molecular FormulaC14H21BrFN
Molecular Weight302.23 g/mol
Exact Mass301.08
IUPAC Name2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline
SMILESCC(N(C)c1ccc(F)cc1CBr)C(C)(C)C
InChIInChI=1S/C14H21BrFN/c1-10(14(2,3)4)17(5)13-7-6-12(16)8-11(13)9-15/h6-8,10H,9H2,1-5H3
InChIKeyURGJJAWTLXGMMU-UHFFFAOYSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline 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

2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline
CID 107080047
2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 107085011
2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline
CID 107082376
2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 107081657
4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline
CID 107082138
2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085529
4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline
CID 63565676
2-(bromomethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 107084455
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760632
2-(bromomethyl)-N-ethyl-4-fluoro-N-phenylaniline
CID 107079476
2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide
CID 102920066
N-(3,3-dimethylbutan-2-yl)-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919803

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline?
The IUPAC name of 2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline (CID 107082126) is 2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline.
What is the SMILES notation for 2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline?
The canonical SMILES for 2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline is CC(N(C)c1ccc(F)cc1CBr)C(C)(C)C.
What is the InChIKey of 2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline?
The InChIKey is URGJJAWTLXGMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN/c1-10(14(2,3)4)17(5)13-7-6-12(16)8-11(13)9-15/h6-8,10H,9H2,1-5H3.
What are the key properties of 2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline?
2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline has a molecular weight of 302.23 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline is sourced from PubChem (CID 107082126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).