N-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine

C12H15BrF3N — CID 107487560

IUPACN-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
SMILESCc1cc(F)ccc1CN(CCBr)CC(F)F
InChIInChI=1S/C12H15BrF3N/c1-9-6-11(14)3-2-10(9)7-17(5-4-13)8-12(15)16/h2-3,6,12H,4-5,7-8H2,1H3
InChIKeyDMESPLGYYKGFLK-UHFFFAOYSA-N
MW310.16 g/mol
LogP3.60
Rot. Bonds6

About N-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine

N-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine (PubChem CID 107487560) has the molecular formula C12H15BrF3N and a molecular weight of 310.16 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
PubChem CID107487560
Molecular FormulaC12H15BrF3N
Molecular Weight310.16 g/mol
Exact Mass309.03
IUPAC NameN-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
SMILESCc1cc(F)ccc1CN(CCBr)CC(F)F
InChIInChI=1S/C12H15BrF3N/c1-9-6-11(14)3-2-10(9)7-17(5-4-13)8-12(15)16/h2-3,6,12H,4-5,7-8H2,1H3
InChIKeyDMESPLGYYKGFLK-UHFFFAOYSA-N
XLogP3.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 53.60
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

N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 107487525
N-benzyl-2-bromo-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 114349155
1-(2-bromoethyl)-4-fluoro-2-methylbenzene
CID 62802439
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-(2,2-difluoroethyl)amino]ethanol
CID 107478882
N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]-2,2-difluoroethanamine
CID 107487664
N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 105375239
1-(3-bromo-2-methylpropyl)-4-fluoro-2-methylbenzene
CID 64671392
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
2-[ethyl-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65063539
N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 107487591
N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine
CID 107487595
1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene
CID 114349908

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine?
The IUPAC name of N-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine (CID 107487560) is N-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine is Cc1cc(F)ccc1CN(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine?
The InChIKey is DMESPLGYYKGFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N/c1-9-6-11(14)3-2-10(9)7-17(5-4-13)8-12(15)16/h2-3,6,12H,4-5,7-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine?
N-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine has a molecular weight of 310.16 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 107487560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).