2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline

C13H19BrFN — CID 107082376

IUPAC2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline
SMILESCN(CC(C)(C)C)c1ccc(F)cc1CBr
InChIInChI=1S/C13H19BrFN/c1-13(2,3)9-16(4)12-6-5-11(15)7-10(12)8-14/h5-7H,8-9H2,1-4H3
InChIKeyVYVVBXVYYGVLJW-UHFFFAOYSA-N
MW288.20 g/mol
LogP4.20
Rot. Bonds3

About 2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline

2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline (PubChem CID 107082376) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is 2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline.

Molecular Properties

Compound Name2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline
PubChem CID107082376
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC Name2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline
SMILESCN(CC(C)(C)C)c1ccc(F)cc1CBr
InChIInChI=1S/C13H19BrFN/c1-13(2,3)9-16(4)12-6-5-11(15)7-10(12)8-14/h5-7H,8-9H2,1-4H3
InChIKeyVYVVBXVYYGVLJW-UHFFFAOYSA-N
XLogP4.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline
CID 107082126
N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63071895
2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline
CID 107080047
4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline
CID 107082377
2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 107081022
2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 107085011
2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085529
4-(bromomethyl)-2-chloro-N-(2,2-dimethylpropyl)-N-methylaniline
CID 107082384
2-(bromomethyl)-N-ethyl-4-fluoro-N-phenylaniline
CID 107079476
2-[(tert-butylamino)methyl]-4-fluoro-N-methyl-N-(2-methylpropyl)aniline
CID 63059657
2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline
CID 107079822
4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline
CID 107082381

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline?
The IUPAC name of 2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline (CID 107082376) is 2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline.
What is the SMILES notation for 2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline?
The canonical SMILES for 2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline is CN(CC(C)(C)C)c1ccc(F)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline?
The InChIKey is VYVVBXVYYGVLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-13(2,3)9-16(4)12-6-5-11(15)7-10(12)8-14/h5-7H,8-9H2,1-4H3.
What are the key properties of 2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline?
2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline has a molecular weight of 288.20 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline is sourced from PubChem (CID 107082376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).