1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine

C16H16BrF2NO — CID 102946387

IUPAC1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1OCC(F)(F)c1ccccc1
InChIInChI=1S/C16H16BrF2NO/c1-11(20)14-8-7-13(17)9-15(14)21-10-16(18,19)12-5-3-2-4-6-12/h2-9,11H,10,20H2,1H3
InChIKeyDDDWHSJLFMHHBJ-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.64
Rot. Bonds5

About 1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine

1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine (PubChem CID 102946387) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
PubChem CID102946387
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1OCC(F)(F)c1ccccc1
InChIInChI=1S/C16H16BrF2NO/c1-11(20)14-8-7-13(17)9-15(14)21-10-16(18,19)12-5-3-2-4-6-12/h2-9,11H,10,20H2,1H3
InChIKeyDDDWHSJLFMHHBJ-UHFFFAOYSA-N
XLogP4.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine
CID 104893336
(1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]ethanamine
CID 102946643
5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline
CID 116788495
(1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
CID 106704814
1-[4-bromo-2-(2-fluoroethoxy)phenyl]ethanamine
CID 102946431
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 102946886
(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 102947124
1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 82975806
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 82975522
2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol
CID 102947238
(1R)-1-[4-bromo-2-[(2-bromophenyl)methoxy]phenyl]ethanamine
CID 102946671
1-(4-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 102946292

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine?
The IUPAC name of 1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine (CID 102946387) is 1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine?
The canonical SMILES for 1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine is CC(N)c1ccc(Br)cc1OCC(F)(F)c1ccccc1.
What is the InChIKey of 1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine?
The InChIKey is DDDWHSJLFMHHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-11(20)14-8-7-13(17)9-15(14)21-10-16(18,19)12-5-3-2-4-6-12/h2-9,11H,10,20H2,1H3.
What are the key properties of 1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine?
1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine has a molecular weight of 356.21 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine is sourced from PubChem (CID 102946387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).