4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol

C16H17BrFNO — CID 107715306

IUPAC4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol
SMILESCC(N[C@@H](C)c1ccccc1Br)c1ccc(O)cc1F
InChIInChI=1S/C16H17BrFNO/c1-10(13-5-3-4-6-15(13)17)19-11(2)14-8-7-12(20)9-16(14)18/h3-11,19-20H,1-2H3/t10-,11?/m0/s1
InChIKeyOFTIUPKUYJGKMB-VUWPPUDQSA-N
MW338.22 g/mol
LogP4.71
Rot. Bonds4

About 4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol

4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol (PubChem CID 107715306) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol.

Molecular Properties

Compound Name4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol
PubChem CID107715306
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol
SMILESCC(N[C@@H](C)c1ccccc1Br)c1ccc(O)cc1F
InChIInChI=1S/C16H17BrFNO/c1-10(13-5-3-4-6-15(13)17)19-11(2)14-8-7-12(20)9-16(14)18/h3-11,19-20H,1-2H3/t10-,11?/m0/s1
InChIKeyOFTIUPKUYJGKMB-VUWPPUDQSA-N
XLogP4.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[1-(2-bromophenyl)ethyl]-1-(2-fluorophenyl)ethanamine
CID 81379784
2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol
CID 81378471
4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol
CID 81379941
3-fluoro-4-[1-(1-pyridin-2-ylethylamino)ethyl]phenol
CID 107714620
1-(2-bromophenyl)-N-[1-(2,5-difluorophenyl)ethyl]ethanamine
CID 43674233
(1S)-1-(2-bromophenyl)-N-[1-(2,5-difluorophenyl)ethyl]ethanamine
CID 81383317
3-fluoro-4-[1-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]phenol
CID 107715315
4-[1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]ethyl]-3-fluorophenol
CID 107715286
1-(2-bromophenyl)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]ethanamine
CID 43780236
3-fluoro-4-[1-[1-(3-fluoro-4-methylphenyl)ethylamino]ethyl]phenol
CID 107715262
(1S)-N-[1-(2-bromophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81347768
4-[1-[[cyclopropyl(phenyl)methyl]amino]ethyl]-3-fluorophenol
CID 107714853

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol?
The IUPAC name of 4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol (CID 107715306) is 4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol.
What is the SMILES notation for 4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol?
The canonical SMILES for 4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol is CC(N[C@@H](C)c1ccccc1Br)c1ccc(O)cc1F.
What is the InChIKey of 4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol?
The InChIKey is OFTIUPKUYJGKMB-VUWPPUDQSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-10(13-5-3-4-6-15(13)17)19-11(2)14-8-7-12(20)9-16(14)18/h3-11,19-20H,1-2H3/t10-,11?/m0/s1.
What are the key properties of 4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol?
4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol has a molecular weight of 338.22 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol is sourced from PubChem (CID 107715306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).