2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline

C12H17BrFN — CID 107080047

IUPAC2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline
SMILESCCC(C)N(C)c1ccc(F)cc1CBr
InChIInChI=1S/C12H17BrFN/c1-4-9(2)15(3)12-6-5-11(14)7-10(12)8-13/h5-7,9H,4,8H2,1-3H3
InChIKeyDQDVBNFINUJBOQ-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.96
Rot. Bonds4

About 2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline

2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline (PubChem CID 107080047) has the molecular formula C12H17BrFN and a molecular weight of 274.18 g/mol. Its IUPAC name is 2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline.

Molecular Properties

Compound Name2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline
PubChem CID107080047
Molecular FormulaC12H17BrFN
Molecular Weight274.18 g/mol
Exact Mass273.05
IUPAC Name2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline
SMILESCCC(C)N(C)c1ccc(F)cc1CBr
InChIInChI=1S/C12H17BrFN/c1-4-9(2)15(3)12-6-5-11(14)7-10(12)8-13/h5-7,9H,4,8H2,1-3H3
InChIKeyDQDVBNFINUJBOQ-UHFFFAOYSA-N
XLogP3.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 107085011
2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline
CID 107082126
2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085529
2-(bromomethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 107084455
2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 107081657
2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline
CID 107082376
2-(2-aminobutyl)-4-fluoro-N-methyl-N-pentan-2-ylaniline
CID 55235831
2-(bromomethyl)-N-ethyl-4-fluoro-N-phenylaniline
CID 107079476
2-[2-(ethylaminomethyl)-4-fluoro-N-methylanilino]propan-1-ol
CID 113426132
4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-2-[(propan-2-ylamino)methyl]aniline
CID 63553420
2-(2-aminoethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112666798
2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline
CID 107079822

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline?
The IUPAC name of 2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline (CID 107080047) is 2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline.
What is the SMILES notation for 2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline?
The canonical SMILES for 2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline is CCC(C)N(C)c1ccc(F)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline?
The InChIKey is DQDVBNFINUJBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN/c1-4-9(2)15(3)12-6-5-11(14)7-10(12)8-13/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline?
2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline has a molecular weight of 274.18 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline is sourced from PubChem (CID 107080047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).