1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol

C12H16BrClFNO — CID 106763745

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NCC(O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H16BrClFNO/c1-12(2,3)16-6-9(17)7-4-5-8(13)10(14)11(7)15/h4-5,9,16-17H,6H2,1-3H3
InChIKeyOJPBJFUOWOOYBG-UHFFFAOYSA-N
MW324.62 g/mol
LogP3.66
Rot. Bonds3

About 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol

1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol (PubChem CID 106763745) has the molecular formula C12H16BrClFNO and a molecular weight of 324.62 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol
PubChem CID106763745
Molecular FormulaC12H16BrClFNO
Molecular Weight324.62 g/mol
Exact Mass323.01
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NCC(O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H16BrClFNO/c1-12(2,3)16-6-9(17)7-4-5-8(13)10(14)11(7)15/h4-5,9,16-17H,6H2,1-3H3
InChIKeyOJPBJFUOWOOYBG-UHFFFAOYSA-N
XLogP3.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.62
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol
CID 106762014
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfonylethanol
CID 106765069
1-(4-bromo-3-chloro-2-fluorophenyl)hexan-1-ol
CID 106761382
3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine
CID 106763465
4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol
CID 54563493
2-(tert-butylamino)-1-(2,4-difluorophenyl)ethanol
CID 60900936
1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 106762511
1-(4-bromo-3-chloro-2-fluorophenyl)-2-pyridin-4-ylethanol
CID 106762011
(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol
CID 667686
1-(4-bromo-3-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 106762188
(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol;hydrochloride
CID 45357807
1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 106765023

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol (CID 106763745) is 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol is CC(C)(C)NCC(O)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol?
The InChIKey is OJPBJFUOWOOYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFNO/c1-12(2,3)16-6-9(17)7-4-5-8(13)10(14)11(7)15/h4-5,9,16-17H,6H2,1-3H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol?
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol has a molecular weight of 324.62 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol is sourced from PubChem (CID 106763745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).