2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine

C16H15BrFNO — CID 102111079

IUPAC2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine
SMILESNCCOc1ccc(/C(Br)=C(\F)c2ccccc2)cc1
InChIInChI=1S/C16H15BrFNO/c17-15(16(18)13-4-2-1-3-5-13)12-6-8-14(9-7-12)20-11-10-19/h1-9H,10-11,19H2/b16-15+
InChIKeyNNHACFVGDKWHOI-FOCLMDBBSA-N
MW336.20 g/mol
LogP4.21
Rot. Bonds5

About 2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine

2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine (PubChem CID 102111079) has the molecular formula C16H15BrFNO and a molecular weight of 336.20 g/mol. Its IUPAC name is 2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine.

Molecular Properties

Compound Name2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine
PubChem CID102111079
Molecular FormulaC16H15BrFNO
Molecular Weight336.20 g/mol
Exact Mass335.03
IUPAC Name2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine
SMILESNCCOc1ccc(/C(Br)=C(\F)c2ccccc2)cc1
InChIInChI=1S/C16H15BrFNO/c17-15(16(18)13-4-2-1-3-5-13)12-6-8-14(9-7-12)20-11-10-19/h1-9H,10-11,19H2/b16-15+
InChIKeyNNHACFVGDKWHOI-FOCLMDBBSA-N
XLogP4.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-aminoethoxy)phenoxy]ethanamine;dihydrochloride
CID 46786149
4-[1-[4-(2-aminoethoxy)phenyl]-4-chloro-1-phenylbut-1-en-2-yl]phenol
CID 165015784
1-(2-bromoethoxy)-4-[2-[4-(2-bromoethoxy)phenyl]-1,2-diphenylethenyl]benzene
CID 66591459
1-(2-bromoethoxy)-4-(1,2,2-triphenylethenyl)benzene
CID 132516293
4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid
CID 157214876
2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride
CID 145199676
4-[[4-(2-aminoethoxy)phenyl]-cyclohexylidenemethyl]phenol
CID 23728510
4-(2-aminoethoxy)-N-cyclohexylbenzamide
CID 22362508
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
3-[4-[1-[4-(3-hydroxypropoxy)phenyl]-2,2-diphenylethenyl]phenoxy]propan-1-ol
CID 177306952
2-[4-(benzenesulfinyl)phenoxy]ethanamine;hydrochloride
CID 135364402
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine?
The IUPAC name of 2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine (CID 102111079) is 2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine.
What is the SMILES notation for 2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine?
The canonical SMILES for 2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine is NCCOc1ccc(/C(Br)=C(\F)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine?
The InChIKey is NNHACFVGDKWHOI-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H15BrFNO/c17-15(16(18)13-4-2-1-3-5-13)12-6-8-14(9-7-12)20-11-10-19/h1-9H,10-11,19H2/b16-15+.
What are the key properties of 2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine?
2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine has a molecular weight of 336.20 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine is sourced from PubChem (CID 102111079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).