N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine

C12H16BrF2NO — CID 114165683

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine
SMILESCCC(COC)NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NO/c1-3-8(7-17-2)16-6-9-11(14)5-4-10(13)12(9)15/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyAOXDVGPKMLGQON-UHFFFAOYSA-N
MW308.17 g/mol
LogP3.24
Rot. Bonds6

About N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine (PubChem CID 114165683) has the molecular formula C12H16BrF2NO and a molecular weight of 308.17 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine
PubChem CID114165683
Molecular FormulaC12H16BrF2NO
Molecular Weight308.17 g/mol
Exact Mass307.04
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine
SMILESCCC(COC)NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NO/c1-3-8(7-17-2)16-6-9-11(14)5-4-10(13)12(9)15/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyAOXDVGPKMLGQON-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine
CID 106263388
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-methylpropan-2-amine
CID 106267048
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine
CID 106263862
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine
CID 106272310
N-[(2-fluoro-5-methylphenyl)methyl]-1-methoxybutan-2-amine
CID 115641936
6-(3-bromo-2,6-difluorophenyl)-N-methylhexan-3-amine
CID 114166902
1-bromo-2,4-difluoro-3-(1-methoxypropan-2-yloxymethyl)benzene
CID 106269997
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methoxyethanamine
CID 106942336
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 106263333
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263328
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-phenylethanamine
CID 106263465
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263598

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine (CID 114165683) is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine is CCC(COC)NCc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine?
The InChIKey is AOXDVGPKMLGQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO/c1-3-8(7-17-2)16-6-9-11(14)5-4-10(13)12(9)15/h4-5,8,16H,3,6-7H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine has a molecular weight of 308.17 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine is sourced from PubChem (CID 114165683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).