2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine

C12H16BrClFNO — CID 114859356

IUPAC2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
SMILESCOCC(Br)CN(C)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H16BrClFNO/c1-16(7-10(13)8-17-2)6-9-3-4-11(14)5-12(9)15/h3-5,10H,6-8H2,1-2H3
InChIKeyNZESTYPEFYAFNP-UHFFFAOYSA-N
MW324.62 g/mol
LogP3.32
Rot. Bonds6

About 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine

2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine (PubChem CID 114859356) has the molecular formula C12H16BrClFNO and a molecular weight of 324.62 g/mol. Its IUPAC name is 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
PubChem CID114859356
Molecular FormulaC12H16BrClFNO
Molecular Weight324.62 g/mol
Exact Mass323.01
IUPAC Name2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
SMILESCOCC(Br)CN(C)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H16BrClFNO/c1-16(7-10(13)8-17-2)6-9-3-4-11(14)5-12(9)15/h3-5,10H,6-8H2,1-2H3
InChIKeyNZESTYPEFYAFNP-UHFFFAOYSA-N
XLogP3.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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

2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80691132
2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80690565
2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80690713
N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine
CID 114859388
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 114859419
1-[(5-bromo-2-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62014573
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959
2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine
CID 80691818
N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine
CID 55183856
3-N-[(5-chloro-2-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119872
N-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide
CID 80671768
1-(2,4-dichlorophenyl)-N-(methoxymethyl)-N-methylmethanamine
CID 115258760

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
The IUPAC name of 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine (CID 114859356) is 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine.
What is the SMILES notation for 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
The canonical SMILES for 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine is COCC(Br)CN(C)Cc1ccc(Cl)cc1F.
What is the InChIKey of 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
The InChIKey is NZESTYPEFYAFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFNO/c1-16(7-10(13)8-17-2)6-9-3-4-11(14)5-12(9)15/h3-5,10H,6-8H2,1-2H3.
What are the key properties of 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine has a molecular weight of 324.62 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine is sourced from PubChem (CID 114859356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).