(1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol

C17H19BrFNO — CID 78938511

IUPAC(1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol
SMILESCC(c1ccccc1F)N(C)c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C17H19BrFNO/c1-11(14-6-4-5-7-16(14)19)20(3)17-9-8-13(12(2)21)10-15(17)18/h4-12,21H,1-3H3/t11?,12-/m0/s1
InChIKeyITQKDTRMHRHYCM-KIYNQFGBSA-N
MW352.25 g/mol
LogP4.84
Rot. Bonds4

About (1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol

(1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol (PubChem CID 78938511) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol
PubChem CID78938511
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name(1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol
SMILESCC(c1ccccc1F)N(C)c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C17H19BrFNO/c1-11(14-6-4-5-7-16(14)19)20(3)17-9-8-13(12(2)21)10-15(17)18/h4-12,21H,1-3H3/t11?,12-/m0/s1
InChIKeyITQKDTRMHRHYCM-KIYNQFGBSA-N
XLogP4.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol
CID 62980067
(1R)-1-[3-bromo-4-(N-methylanilino)phenyl]ethanol
CID 63371697
4-chloro-1-N-[1-(2-fluorophenyl)ethyl]-1-N-methylbenzene-1,2-diamine
CID 62980215
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
CID 104552647
1-[3-bromo-4-(N,2-dimethylanilino)phenyl]ethanol
CID 62912702
(1S)-1-[3-bromo-4-(N,2-dimethylanilino)phenyl]ethanol
CID 78940882
1-[4-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanone
CID 82956139
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
3-bromo-N-[1-(2-fluorophenyl)ethyl]-N,5-dimethylpyridin-2-amine
CID 105367909
2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile
CID 114880995
4-(aminomethyl)-3-bromo-2-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-methylaniline
CID 107532357
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol (CID 78938511) is (1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol is CC(c1ccccc1F)N(C)c1ccc([C@H](C)O)cc1Br.
What is the InChIKey of (1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol?
The InChIKey is ITQKDTRMHRHYCM-KIYNQFGBSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-11(14-6-4-5-7-16(14)19)20(3)17-9-8-13(12(2)21)10-15(17)18/h4-12,21H,1-3H3/t11?,12-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol?
(1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol has a molecular weight of 352.25 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol is sourced from PubChem (CID 78938511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).