4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline

C13H18BrF2N — CID 107082377

IUPAC4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline
SMILESCN(CC(C)(C)C)c1c(F)cc(CBr)cc1F
InChIInChI=1S/C13H18BrF2N/c1-13(2,3)8-17(4)12-10(15)5-9(7-14)6-11(12)16/h5-6H,7-8H2,1-4H3
InChIKeyAUTSDEIOSJDMCS-UHFFFAOYSA-N
MW306.19 g/mol
LogP4.34
Rot. Bonds3

About 4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline

4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline (PubChem CID 107082377) has the molecular formula C13H18BrF2N and a molecular weight of 306.19 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline
PubChem CID107082377
Molecular FormulaC13H18BrF2N
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline
SMILESCN(CC(C)(C)C)c1c(F)cc(CBr)cc1F
InChIInChI=1S/C13H18BrF2N/c1-13(2,3)8-17(4)12-10(15)5-9(7-14)6-11(12)16/h5-6H,7-8H2,1-4H3
InChIKeyAUTSDEIOSJDMCS-UHFFFAOYSA-N
XLogP4.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.34
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-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline
CID 107082376
4-(2-aminoethyl)-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 55236382
4-(bromomethyl)-N-(cyclohexylmethyl)-2,6-difluoro-N-methylaniline
CID 107081456
2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085530
4-(bromomethyl)-N-cyclopentyl-2,6-difluoro-N-methylaniline
CID 107079915
4-(bromomethyl)-2-chloro-N-(2,2-dimethylpropyl)-N-methylaniline
CID 107082384
2,6-difluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline
CID 63058991
4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 63051095
4-(bromomethyl)-2,6-difluoro-N-methyl-N-(4-methylcyclohexyl)aniline
CID 107081296
4-(bromomethyl)-2,6-difluoro-N-methyl-N-(3-methylphenyl)aniline
CID 107082587
1-[4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methylanilino]-2-methylpropan-2-ol
CID 79390187
4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile
CID 107083026

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline?
The IUPAC name of 4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline (CID 107082377) is 4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline.
What is the SMILES notation for 4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline?
The canonical SMILES for 4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline is CN(CC(C)(C)C)c1c(F)cc(CBr)cc1F.
What is the InChIKey of 4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline?
The InChIKey is AUTSDEIOSJDMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N/c1-13(2,3)8-17(4)12-10(15)5-9(7-14)6-11(12)16/h5-6H,7-8H2,1-4H3.
What are the key properties of 4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline?
4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline has a molecular weight of 306.19 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(2,2-dimethylpropyl)-2,6-difluoro-N-methylaniline is sourced from PubChem (CID 107082377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).