N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine

C12H16BrClFNO — CID 114859388

IUPACN-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine
SMILESCOCCN(CCBr)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H16BrClFNO/c1-17-7-6-16(5-4-13)9-10-2-3-11(14)8-12(10)15/h2-3,8H,4-7,9H2,1H3
InChIKeyMFNUMZUTRCNHPB-UHFFFAOYSA-N
MW324.62 g/mol
LogP3.32
Rot. Bonds7

About N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine

N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine (PubChem CID 114859388) has the molecular formula C12H16BrClFNO and a molecular weight of 324.62 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine
PubChem CID114859388
Molecular FormulaC12H16BrClFNO
Molecular Weight324.62 g/mol
Exact Mass323.01
IUPAC NameN-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine
SMILESCOCCN(CCBr)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H16BrClFNO/c1-17-7-6-16(5-4-13)9-10-2-3-11(14)8-12(10)15/h2-3,8H,4-7,9H2,1H3
InChIKeyMFNUMZUTRCNHPB-UHFFFAOYSA-N
XLogP3.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.62
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide
CID 114849629
N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine
CID 107488518
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 43588490
N-benzyl-2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114859350
4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61418959
[4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid
CID 54970679
3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284421
2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 114859356
1-(4-chloro-2-fluorophenyl)-4-methoxybutan-2-one
CID 114853710
N-[[2-fluoro-5-(methylaminomethyl)phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 107454826
methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate
CID 114857988
methyl 3-[(2-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78949288

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine (CID 114859388) is N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine is COCCN(CCBr)Cc1ccc(Cl)cc1F.
What is the InChIKey of N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine?
The InChIKey is MFNUMZUTRCNHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFNO/c1-17-7-6-16(5-4-13)9-10-2-3-11(14)8-12(10)15/h2-3,8H,4-7,9H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine?
N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine has a molecular weight of 324.62 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 114859388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).