2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline

C12H17BrFN — CID 130756582

IUPAC2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline
SMILESCN(c1c(F)cccc1CBr)C(C)(C)C
InChIInChI=1S/C12H17BrFN/c1-12(2,3)15(4)11-9(8-13)6-5-7-10(11)14/h5-7H,8H2,1-4H3
InChIKeySQWWZONEGJDZCT-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.96
Rot. Bonds2

About 2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline

2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline (PubChem CID 130756582) has the molecular formula C12H17BrFN and a molecular weight of 274.18 g/mol. Its IUPAC name is 2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline.

Molecular Properties

Compound Name2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline
PubChem CID130756582
Molecular FormulaC12H17BrFN
Molecular Weight274.18 g/mol
Exact Mass273.05
IUPAC Name2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline
SMILESCN(c1c(F)cccc1CBr)C(C)(C)C
InChIInChI=1S/C12H17BrFN/c1-12(2,3)15(4)11-9(8-13)6-5-7-10(11)14/h5-7H,8H2,1-4H3
InChIKeySQWWZONEGJDZCT-UHFFFAOYSA-N
XLogP3.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.96
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-ethyl-6-fluoro-N-phenylaniline
CID 114067666
2-(bromomethyl)-6-fluoro-N-[(4-fluorophenyl)methyl]-N-methylaniline
CID 114067700
1-(bromomethyl)-3-fluoro-2-methylsulfonylbenzene
CID 66878494
2-(bromomethyl)-6-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 114067675
N-[(2-bromo-3-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine
CID 131067793
1,2-bis(bromomethyl)-3-fluorobenzene
CID 14111600
1-(bromomethyl)-2-chloro-3-fluorobenzene
CID 44782644
2-(bromomethyl)-6-fluorophenol
CID 86086661
2-ethyl-6-fluoro-N-methyl-N-propan-2-ylaniline
CID 163258741
2-(aminomethyl)-6-fluoro-N-methyl-N-propan-2-ylaniline
CID 82505630
2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile
CID 134586202
1-[2-(bromomethyl)-6-fluorophenyl]propan-2-one
CID 130968306

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline?
The IUPAC name of 2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline (CID 130756582) is 2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline.
What is the SMILES notation for 2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline?
The canonical SMILES for 2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline is CN(c1c(F)cccc1CBr)C(C)(C)C.
What is the InChIKey of 2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline?
The InChIKey is SQWWZONEGJDZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN/c1-12(2,3)15(4)11-9(8-13)6-5-7-10(11)14/h5-7H,8H2,1-4H3.
What are the key properties of 2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline?
2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline has a molecular weight of 274.18 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-tert-butyl-6-fluoro-N-methylaniline is sourced from PubChem (CID 130756582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).