1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol

C10H11BrClFO2 — CID 171894881

IUPAC1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc(F)cc1Br
InChIInChI=1S/C10H11BrClFO2/c11-8-5-6(13)1-2-7(8)10(15)9(14)3-4-12/h1-2,5,9-10,14-15H,3-4H2
InChIKeyZKDDIBMFSARLKC-UHFFFAOYSA-N
MW297.55 g/mol
LogP2.61
Rot. Bonds4

About 1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol

1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol (PubChem CID 171894881) has the molecular formula C10H11BrClFO2 and a molecular weight of 297.55 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol
PubChem CID171894881
Molecular FormulaC10H11BrClFO2
Molecular Weight297.55 g/mol
Exact Mass295.96
IUPAC Name1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc(F)cc1Br
InChIInChI=1S/C10H11BrClFO2/c11-8-5-6(13)1-2-7(8)10(15)9(14)3-4-12/h1-2,5,9-10,14-15H,3-4H2
InChIKeyZKDDIBMFSARLKC-UHFFFAOYSA-N
XLogP2.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.55
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
CID 171893090
2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
CID 171893688
4-(2-bromo-4-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878756
1-(2-bromo-4-fluorophenyl)-2,2-difluoroethanol
CID 103947015
(1R)-1-(2-bromo-4-fluorophenyl)-2-methylpropan-1-ol
CID 130739633
1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875172
(1S)-1-(2-bromo-4-fluorophenyl)butan-1-ol
CID 103920530
2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol
CID 65185535
(2-bromo-4-fluorophenyl)-(2,3-dichlorophenyl)methanol
CID 115793021
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol
CID 171861599
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol (CID 171894881) is 1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol is OC(CCCl)C(O)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol?
The InChIKey is ZKDDIBMFSARLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClFO2/c11-8-5-6(13)1-2-7(8)10(15)9(14)3-4-12/h1-2,5,9-10,14-15H,3-4H2.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol?
1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol has a molecular weight of 297.55 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol is sourced from PubChem (CID 171894881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).