4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol

C15H15BrFNO — CID 51981416

IUPAC4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol
SMILESC[C@@H](NCc1cc(Br)ccc1O)c1ccc(F)cc1
InChIInChI=1S/C15H15BrFNO/c1-10(11-2-5-14(17)6-3-11)18-9-12-8-13(16)4-7-15(12)19/h2-8,10,18-19H,9H2,1H3/t10-/m1/s1
InChIKeyHAWCKCYVZRRLNT-SNVBAGLBSA-N
MW324.19 g/mol
LogP4.14
Rot. Bonds4

About 4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol

4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol (PubChem CID 51981416) has the molecular formula C15H15BrFNO and a molecular weight of 324.19 g/mol. Its IUPAC name is 4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol
PubChem CID51981416
Molecular FormulaC15H15BrFNO
Molecular Weight324.19 g/mol
Exact Mass323.03
IUPAC Name4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol
SMILESC[C@@H](NCc1cc(Br)ccc1O)c1ccc(F)cc1
InChIInChI=1S/C15H15BrFNO/c1-10(11-2-5-14(17)6-3-11)18-9-12-8-13(16)4-7-15(12)19/h2-8,10,18-19H,9H2,1H3/t10-/m1/s1
InChIKeyHAWCKCYVZRRLNT-SNVBAGLBSA-N
XLogP4.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol
CID 103947939
4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol
CID 103748774
(1S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347202
2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol
CID 78921856
N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide
CID 95274550
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348351
(1R)-N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28622733
4-fluoro-2-[[1-(3-fluorophenyl)ethylamino]methyl]phenol
CID 103947979
4-bromo-2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 107737946
4-[1-[(2-bromo-5-fluorophenyl)methylamino]ethyl]phenol
CID 54902136
4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 114167887
2-fluoro-4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol
CID 96934858

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol (CID 51981416) is 4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol is C[C@@H](NCc1cc(Br)ccc1O)c1ccc(F)cc1.
What is the InChIKey of 4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol?
The InChIKey is HAWCKCYVZRRLNT-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15BrFNO/c1-10(11-2-5-14(17)6-3-11)18-9-12-8-13(16)4-7-15(12)19/h2-8,10,18-19H,9H2,1H3/t10-/m1/s1.
What are the key properties of 4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol?
4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol has a molecular weight of 324.19 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol is sourced from PubChem (CID 51981416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).