4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol

C15H14BrF2NO — CID 81359778

IUPAC4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol
SMILESC[C@H](NCc1cc(F)c(O)c(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrF2NO/c1-9(11-2-4-12(16)5-3-11)19-8-10-6-13(17)15(20)14(18)7-10/h2-7,9,19-20H,8H2,1H3/t9-/m0/s1
InChIKeyPUFLWZBGZAMRSV-VIFPVBQESA-N
MW342.18 g/mol
LogP4.28
Rot. Bonds4

About 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol

4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol (PubChem CID 81359778) has the molecular formula C15H14BrF2NO and a molecular weight of 342.18 g/mol. Its IUPAC name is 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol
PubChem CID81359778
Molecular FormulaC15H14BrF2NO
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol
SMILESC[C@H](NCc1cc(F)c(O)c(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrF2NO/c1-9(11-2-4-12(16)5-3-11)19-8-10-6-13(17)15(20)14(18)7-10/h2-7,9,19-20H,8H2,1H3/t9-/m0/s1
InChIKeyPUFLWZBGZAMRSV-VIFPVBQESA-N
XLogP4.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-difluoro-4-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81349588
2,6-difluoro-4-[[1-(4-methoxyphenyl)ethylamino]methyl]phenol
CID 79831415
2,6-difluoro-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenol
CID 81406203
(1R)-1-(4-bromophenyl)-N-[(4-chloro-3-fluorophenyl)methyl]ethanamine
CID 78921742
(1R)-N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28622733
(1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 81353609
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol
CID 81353571
2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol
CID 103602829
2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol
CID 103947939
5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 106835037
1-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 114842202
[3-[[1-(4-bromophenyl)ethylamino]methyl]phenyl]methanol
CID 103729618

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol?
The IUPAC name of 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol (CID 81359778) is 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol.
What is the SMILES notation for 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol?
The canonical SMILES for 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol is C[C@H](NCc1cc(F)c(O)c(F)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol?
The InChIKey is PUFLWZBGZAMRSV-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14BrF2NO/c1-9(11-2-4-12(16)5-3-11)19-8-10-6-13(17)15(20)14(18)7-10/h2-7,9,19-20H,8H2,1H3/t9-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol?
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol has a molecular weight of 342.18 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol is sourced from PubChem (CID 81359778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).