(1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol

C19H23BrFNO2 — CID 11246459

IUPAC(1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
SMILESCN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(Br)cc1CO
InChIInChI=1S/C19H23BrFNO2/c1-22(2)11-3-10-19(24,15-4-7-17(21)8-5-15)18-9-6-16(20)12-14(18)13-23/h4-9,12,23-24H,3,10-11,13H2,1-2H3/t19-/m0/s1
InChIKeyFIXQPYBPVRAVND-IBGZPJMESA-N
MW396.30 g/mol
LogP3.66
Rot. Bonds7

About (1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol

(1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol (PubChem CID 11246459) has the molecular formula C19H23BrFNO2 and a molecular weight of 396.30 g/mol. Its IUPAC name is (1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name(1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
PubChem CID11246459
Molecular FormulaC19H23BrFNO2
Molecular Weight396.30 g/mol
Exact Mass395.09
IUPAC Name(1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
SMILESCN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(Br)cc1CO
InChIInChI=1S/C19H23BrFNO2/c1-22(2)11-3-10-19(24,15-4-7-17(21)8-5-15)18-9-6-16(20)12-14(18)13-23/h4-9,12,23-24H,3,10-11,13H2,1-2H3/t19-/m0/s1
InChIKeyFIXQPYBPVRAVND-IBGZPJMESA-N
XLogP3.66
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-(+)-3-(5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 10156486
(R)-(-)-3-(5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 10134235
1-(4'-Fluorophenyl)-1-(3-dimethylaminopropyl)-5-bromophthalane
CID 10150457
4-[1-(4-Bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 72792494
1-(4-bromophenyl)-3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol
CID 145954841
4-[4-(4-Bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butane-1,1-diol
CID 473791
1-[4-Bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
CID 10172919
(4-Bromophenyl)-(1-methylpiperidin-4-yl)-phenylmethanol
CID 402102
4-(4-Bromophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol
CID 10454898
1-(4-Bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
CID 10181459
[4-Bromo-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol
CID 10215032
1-[4-Bromo-2-(2-hydroxyethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
CID 11429763

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of (1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol (CID 11246459) is (1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for (1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for (1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol is CN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(Br)cc1CO.
What is the InChIKey of (1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is FIXQPYBPVRAVND-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23BrFNO2/c1-22(2)11-3-10-19(24,15-4-7-17(21)8-5-15)18-9-6-16(20)12-14(18)13-23/h4-9,12,23-24H,3,10-11,13H2,1-2H3/t19-/m0/s1.
What are the key properties of (1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
(1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 396.30 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 11246459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).