1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol

C13H14BrFN2O — CID 107953993

IUPAC1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol
SMILESCCn1cc(CC(O)c2cccc(Br)c2F)cn1
InChIInChI=1S/C13H14BrFN2O/c1-2-17-8-9(7-16-17)6-12(18)10-4-3-5-11(14)13(10)15/h3-5,7-8,12,18H,2,6H2,1H3
InChIKeyZXBPQKAQNUKTAO-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.08
Rot. Bonds4

About 1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol

1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol (PubChem CID 107953993) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol
PubChem CID107953993
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol
SMILESCCn1cc(CC(O)c2cccc(Br)c2F)cn1
InChIInChI=1S/C13H14BrFN2O/c1-2-17-8-9(7-16-17)6-12(18)10-4-3-5-11(14)13(10)15/h3-5,7-8,12,18H,2,6H2,1H3
InChIKeyZXBPQKAQNUKTAO-UHFFFAOYSA-N
XLogP3.08
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-2-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 107952538
1-(3-bromo-2-fluorophenyl)-2-phenylethanol
CID 106644408
1-(4-bromo-2,6-difluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol
CID 115780560
1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol
CID 107954002
1-(3-chloro-2-fluorophenyl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 64714718
N-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115822317
2-(1-ethylpyrazol-4-yl)-1-(furan-2-yl)ethanol
CID 62717465
1-(2,6-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)propan-2-ol
CID 62125731
1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
CID 107539079
1-(1-benzothiophen-3-yl)-2-(1-ethylpyrazol-4-yl)ethanol
CID 63893599
1-(3-ethoxyphenyl)-2-(1-ethylpyrazol-4-yl)ethanol
CID 62127843
1-(3-bromo-2-fluorophenyl)-2-ethylsulfanylethanol
CID 106645068

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol (CID 107953993) is 1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol is CCn1cc(CC(O)c2cccc(Br)c2F)cn1.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol?
The InChIKey is ZXBPQKAQNUKTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-2-17-8-9(7-16-17)6-12(18)10-4-3-5-11(14)13(10)15/h3-5,7-8,12,18H,2,6H2,1H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol?
1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol has a molecular weight of 313.17 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol is sourced from PubChem (CID 107953993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).