1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine

C11H14BrF2NO3 — CID 82715327

IUPAC1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine
SMILESCOCCONCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C11H14BrF2NO3/c1-16-4-5-17-15-7-8-6-9(12)2-3-10(8)18-11(13)14/h2-3,6,11,15H,4-5,7H2,1H3
InChIKeyPOISJNLADAPLPJ-UHFFFAOYSA-N
MW326.14 g/mol
LogP2.72
Rot. Bonds8

About 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine

1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine (PubChem CID 82715327) has the molecular formula C11H14BrF2NO3 and a molecular weight of 326.14 g/mol. Its IUPAC name is 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine
PubChem CID82715327
Molecular FormulaC11H14BrF2NO3
Molecular Weight326.14 g/mol
Exact Mass325.01
IUPAC Name1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine
SMILESCOCCONCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C11H14BrF2NO3/c1-16-4-5-17-15-7-8-6-9(12)2-3-10(8)18-11(13)14/h2-3,6,11,15H,4-5,7H2,1H3
InChIKeyPOISJNLADAPLPJ-UHFFFAOYSA-N
XLogP2.72
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine
CID 82715328
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
CID 43220291
1-[2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine
CID 82715760
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methoxypropan-2-amine
CID 43220853
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methoxypentan-1-amine
CID 103631883
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844304
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
CID 43221077
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43230665
1-[5-bromo-2-(difluoromethoxy)phenyl]-N-cyclopentyloxymethanamine
CID 83229348
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952831
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]propanamide
CID 43232569

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine?
The IUPAC name of 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine (CID 82715327) is 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine.
What is the SMILES notation for 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine?
The canonical SMILES for 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine is COCCONCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine?
The InChIKey is POISJNLADAPLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NO3/c1-16-4-5-17-15-7-8-6-9(12)2-3-10(8)18-11(13)14/h2-3,6,11,15H,4-5,7H2,1H3.
What are the key properties of 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine?
1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine has a molecular weight of 326.14 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine is sourced from PubChem (CID 82715327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).