(1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol

C20H25BrFNO — CID 58194016

IUPAC(1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
SMILESCCc1cc(Br)ccc1[C@](O)(CCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/C20H25BrFNO/c1-4-15-14-17(21)8-11-19(15)20(24,12-5-13-23(2)3)16-6-9-18(22)10-7-16/h6-11,14,24H,4-5,12-13H2,1-3H3/t20-/m0/s1
InChIKeyZPSQGRCQSTUXMQ-FQEVSTJZSA-N
MW394.33 g/mol
LogP4.73
Rot. Bonds7

About (1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol

(1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol (PubChem CID 58194016) has the molecular formula C20H25BrFNO and a molecular weight of 394.33 g/mol. Its IUPAC name is (1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name(1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
PubChem CID58194016
Molecular FormulaC20H25BrFNO
Molecular Weight394.33 g/mol
Exact Mass393.11
IUPAC Name(1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
SMILESCCc1cc(Br)ccc1[C@](O)(CCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/C20H25BrFNO/c1-4-15-14-17(21)8-11-19(15)20(24,12-5-13-23(2)3)16-6-9-18(22)10-7-16/h6-11,14,24H,4-5,12-13H2,1-3H3/t20-/m0/s1
InChIKeyZPSQGRCQSTUXMQ-FQEVSTJZSA-N
XLogP4.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of (1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol (CID 58194016) is (1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for (1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for (1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol is CCc1cc(Br)ccc1[C@](O)(CCCN(C)C)c1ccc(F)cc1.
What is the InChIKey of (1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is ZPSQGRCQSTUXMQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25BrFNO/c1-4-15-14-17(21)8-11-19(15)20(24,12-5-13-23(2)3)16-6-9-18(22)10-7-16/h6-11,14,24H,4-5,12-13H2,1-3H3/t20-/m0/s1.
What are the key properties of (1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
(1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 394.33 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromo-2-ethylphenyl)-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 58194016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).