1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol

C18H20BrFO — CID 107954002

IUPAC1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol
SMILESCC(C)(C)c1ccc(CC(O)c2cccc(Br)c2F)cc1
InChIInChI=1S/C18H20BrFO/c1-18(2,3)13-9-7-12(8-10-13)11-16(21)14-5-4-6-15(19)17(14)20/h4-10,16,21H,11H2,1-3H3
InChIKeyBXZFIACEMVUQKO-UHFFFAOYSA-N
MW351.26 g/mol
LogP5.16
Rot. Bonds3

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

1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol (PubChem CID 107954002) has the molecular formula C18H20BrFO and a molecular weight of 351.26 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol
PubChem CID107954002
Molecular FormulaC18H20BrFO
Molecular Weight351.26 g/mol
Exact Mass350.07
IUPAC Name1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol
SMILESCC(C)(C)c1ccc(CC(O)c2cccc(Br)c2F)cc1
InChIInChI=1S/C18H20BrFO/c1-18(2,3)13-9-7-12(8-10-13)11-16(21)14-5-4-6-15(19)17(14)20/h4-10,16,21H,11H2,1-3H3
InChIKeyBXZFIACEMVUQKO-UHFFFAOYSA-N
XLogP5.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.26
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-2-fluorophenyl)-2-phenylethanol
CID 106644408
1-(2-bromo-4-fluorophenyl)-2-(4-tert-butylphenyl)ethanol
CID 115786608
1-(3-bromo-2-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanol
CID 106645022
2-(4-tert-butylphenyl)-1-(2-methylsulfanylphenyl)ethanol
CID 115786607
(3-bromo-2-fluorophenyl)-(4-tert-butylphenyl)methanamine
CID 106648227
1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol
CID 107953993
1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 106645237
2-(4-tert-butylphenyl)-1-(2-ethylphenyl)ethanol
CID 65150147
1-(3-bromo-2-fluorophenyl)-2-(3-chloro-2-fluorophenyl)ethanol
CID 106645174
1-(3-bromo-2-fluorophenyl)-2-ethylsulfanylethanol
CID 106645068
1-(3-bromo-2-fluorophenyl)-2-(4-bromo-2-fluorophenyl)ethanol
CID 107954007
1-(3-bromo-2-fluorophenyl)-2-pyridin-2-ylethanol
CID 106645019

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol (CID 107954002) is 1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol is CC(C)(C)c1ccc(CC(O)c2cccc(Br)c2F)cc1.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol?
The InChIKey is BXZFIACEMVUQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFO/c1-18(2,3)13-9-7-12(8-10-13)11-16(21)14-5-4-6-15(19)17(14)20/h4-10,16,21H,11H2,1-3H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol?
1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol has a molecular weight of 351.26 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol is sourced from PubChem (CID 107954002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).