1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine

C15H22BrF2NO — CID 106943041

IUPAC1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine
SMILESCCNC(c1c(F)ccc(Br)c1F)C(OCC)C(C)C
InChIInChI=1S/C15H22BrF2NO/c1-5-19-14(15(9(3)4)20-6-2)12-11(17)8-7-10(16)13(12)18/h7-9,14-15,19H,5-6H2,1-4H3
InChIKeyHWNPKABEBOYWPA-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.44
Rot. Bonds7

About 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine

1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine (PubChem CID 106943041) has the molecular formula C15H22BrF2NO and a molecular weight of 350.25 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine
PubChem CID106943041
Molecular FormulaC15H22BrF2NO
Molecular Weight350.25 g/mol
Exact Mass349.09
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine
SMILESCCNC(c1c(F)ccc(Br)c1F)C(OCC)C(C)C
InChIInChI=1S/C15H22BrF2NO/c1-5-19-14(15(9(3)4)20-6-2)12-11(17)8-7-10(16)13(12)18/h7-9,14-15,19H,5-6H2,1-4H3
InChIKeyHWNPKABEBOYWPA-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.44
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

1-(5-bromo-2-fluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine
CID 116721383
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine
CID 106944839
N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine
CID 106942807
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine
CID 106943029
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methoxyethanamine
CID 106942336
1-(3-bromo-2,6-difluorophenyl)-2-ethoxypropan-1-amine
CID 106942519
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
CID 106942556
1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine
CID 116721392
1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine
CID 106942803
1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-N-ethylbutan-1-amine
CID 116717024
1-(3-bromo-2,6-difluorophenyl)-N-ethylheptan-1-amine
CID 106945022
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 106942324

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine (CID 106943041) is 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine is CCNC(c1c(F)ccc(Br)c1F)C(OCC)C(C)C.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine?
The InChIKey is HWNPKABEBOYWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF2NO/c1-5-19-14(15(9(3)4)20-6-2)12-11(17)8-7-10(16)13(12)18/h7-9,14-15,19H,5-6H2,1-4H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine?
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine has a molecular weight of 350.25 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine is sourced from PubChem (CID 106943041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).