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

C20H25BrFNO2 — CID 11429763

IUPAC1-[4-bromo-2-(2-hydroxyethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(Br)cc1CCO
InChIInChI=1S/C20H25BrFNO2/c1-23(2)12-3-11-20(25,16-4-7-18(22)8-5-16)19-9-6-17(21)14-15(19)10-13-24/h4-9,14,24-25H,3,10-13H2,1-2H3
InChIKeyBFAGVOOVYIDNAV-UHFFFAOYSA-N
MW410.33 g/mol
LogP3.70
Rot. Bonds8

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

1-[4-bromo-2-(2-hydroxyethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol (PubChem CID 11429763) has the molecular formula C20H25BrFNO2 and a molecular weight of 410.33 g/mol. Its IUPAC name is 1-[4-bromo-2-(2-hydroxyethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name1-[4-bromo-2-(2-hydroxyethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
PubChem CID11429763
Molecular FormulaC20H25BrFNO2
Molecular Weight410.33 g/mol
Exact Mass409.11
IUPAC Name1-[4-bromo-2-(2-hydroxyethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(Br)cc1CCO
InChIInChI=1S/C20H25BrFNO2/c1-23(2)12-3-11-20(25,16-4-7-18(22)8-5-16)19-9-6-17(21)14-15(19)10-13-24/h4-9,14,24-25H,3,10-13H2,1-2H3
InChIKeyBFAGVOOVYIDNAV-UHFFFAOYSA-N
XLogP3.70
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 53.70
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-(4-Bromophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol
CID 10454898
(1S)-1-[4-bromo-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
CID 11246459
1-[4-Bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)pentan-1-ol
CID 20741966
[5-Bromo-2-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]phenyl]methanol
CID 22278019
4-(Dimethylamino)-1-(4-fluorophenyl)-1-(2-(hydroxymethyl)phenyl)butan-1-ol
CID 57302080

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2-hydroxyethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 1-[4-bromo-2-(2-hydroxyethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol (CID 11429763) is 1-[4-bromo-2-(2-hydroxyethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 1-[4-bromo-2-(2-hydroxyethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 1-[4-bromo-2-(2-hydroxyethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol is CN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(Br)cc1CCO.
What is the InChIKey of 1-[4-bromo-2-(2-hydroxyethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is BFAGVOOVYIDNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFNO2/c1-23(2)12-3-11-20(25,16-4-7-18(22)8-5-16)19-9-6-17(21)14-15(19)10-13-24/h4-9,14,24-25H,3,10-13H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(2-hydroxyethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
1-[4-bromo-2-(2-hydroxyethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 410.33 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2-hydroxyethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 11429763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).