2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol

C14H21BrFNO — CID 123306655

IUPAC2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol
SMILESCN(C)C(O)C(c1ccc(Br)cc1F)C(C)(C)C
InChIInChI=1S/C14H21BrFNO/c1-14(2,3)12(13(18)17(4)5)10-7-6-9(15)8-11(10)16/h6-8,12-13,18H,1-5H3
InChIKeyFKPZTZQEZGDGJW-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.60
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol

2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol (PubChem CID 123306655) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol
PubChem CID123306655
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol
SMILESCN(C)C(O)C(c1ccc(Br)cc1F)C(C)(C)C
InChIInChI=1S/C14H21BrFNO/c1-14(2,3)12(13(18)17(4)5)10-7-6-9(15)8-11(10)16/h6-8,12-13,18H,1-5H3
InChIKeyFKPZTZQEZGDGJW-UHFFFAOYSA-N
XLogP3.60
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-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

Related Compounds

(1S)-1-(4-bromo-2-fluorophenyl)-2-methylpropan-1-ol
CID 129371245
3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62398266
4-bromo-2-fluoro-1-propan-2-ylbenzene
CID 21051092
2-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-1-ol
CID 115347554
1-(4-bromo-2-fluorophenyl)ethane-1,2-diol
CID 82713520
1-(4-bromo-2-fluorophenyl)-3-ethylpentan-1-ol
CID 82928590
2-(4-bromo-2-fluorophenyl)-N-tert-butyl-2-chloroacetamide
CID 62226278
1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol
CID 79190789
2-(aminomethyl)-1-(4-bromo-2-fluorophenyl)-3-methylbutan-1-ol
CID 65185739
(1R)-1-(4-bromo-2-fluorophenyl)-2-chloroethanol
CID 83001577
2-(4-bromo-2-fluorophenyl)-2-hydroxy-N-methylacetamide
CID 67223969
(4-bromo-2-fluorophenyl)-(2-methylphenyl)methanol
CID 63894705

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol (CID 123306655) is 2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol is CN(C)C(O)C(c1ccc(Br)cc1F)C(C)(C)C.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol?
The InChIKey is FKPZTZQEZGDGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-14(2,3)12(13(18)17(4)5)10-7-6-9(15)8-11(10)16/h6-8,12-13,18H,1-5H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol?
2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol has a molecular weight of 318.23 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 123306655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).