1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine

C12H16BrF2NO2 — CID 106942803

IUPAC1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine
SMILESCCOC(OCC)C(N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NO2/c1-3-17-12(18-4-2)11(16)9-8(14)6-5-7(13)10(9)15/h5-6,11-12H,3-4,16H2,1-2H3
InChIKeyZFNKRRNUSIKRIL-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.13
Rot. Bonds6

About 1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine

1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine (PubChem CID 106942803) has the molecular formula C12H16BrF2NO2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine
PubChem CID106942803
Molecular FormulaC12H16BrF2NO2
Molecular Weight324.17 g/mol
Exact Mass323.03
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine
SMILESCCOC(OCC)C(N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NO2/c1-3-17-12(18-4-2)11(16)9-8(14)6-5-7(13)10(9)15/h5-6,11-12H,3-4,16H2,1-2H3
InChIKeyZFNKRRNUSIKRIL-UHFFFAOYSA-N
XLogP3.13
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-2-ethoxypropan-1-amine
CID 106942519
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine
CID 106943100
N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine
CID 106942807
(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171248107
(1S)-1-amino-1-(3-bromo-2,6-difluorophenyl)propan-2-ol
CID 130612106
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706
ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate
CID 171205164
(S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine
CID 171191778
(1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol
CID 171262488
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride
CID 171268162
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171268152

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine (CID 106942803) is 1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine is CCOC(OCC)C(N)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine?
The InChIKey is ZFNKRRNUSIKRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO2/c1-3-17-12(18-4-2)11(16)9-8(14)6-5-7(13)10(9)15/h5-6,11-12H,3-4,16H2,1-2H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine?
1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine has a molecular weight of 324.17 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine is sourced from PubChem (CID 106942803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).