3-bromo-3-(4-chlorophenoxy)butan-1-ol

C10H12BrClO2 — CID 22751453

IUPAC3-bromo-3-(4-chlorophenoxy)butan-1-ol
SMILESCC(Br)(CCO)Oc1ccc(Cl)cc1
InChIInChI=1S/C10H12BrClO2/c1-10(11,6-7-13)14-9-4-2-8(12)3-5-9/h2-5,13H,6-7H2,1H3
InChIKeyICIGYYPCMUBFNJ-UHFFFAOYSA-N
MW279.56 g/mol
LogP3.21
Rot. Bonds4

About 3-bromo-3-(4-chlorophenoxy)butan-1-ol

3-bromo-3-(4-chlorophenoxy)butan-1-ol (PubChem CID 22751453) has the molecular formula C10H12BrClO2 and a molecular weight of 279.56 g/mol. Its IUPAC name is 3-bromo-3-(4-chlorophenoxy)butan-1-ol.

Molecular Properties

Compound Name3-bromo-3-(4-chlorophenoxy)butan-1-ol
PubChem CID22751453
Molecular FormulaC10H12BrClO2
Molecular Weight279.56 g/mol
Exact Mass277.97
IUPAC Name3-bromo-3-(4-chlorophenoxy)butan-1-ol
SMILESCC(Br)(CCO)Oc1ccc(Cl)cc1
InChIInChI=1S/C10H12BrClO2/c1-10(11,6-7-13)14-9-4-2-8(12)3-5-9/h2-5,13H,6-7H2,1H3
InChIKeyICIGYYPCMUBFNJ-UHFFFAOYSA-N
XLogP3.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-1-ol
CID 139638560
2-(4-chlorophenoxy)-N-(6-hydroxyhexyl)-2-methylpropanamide
CID 103919455
3-[4-[2-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]propan-2-yl]phenoxy]-3-methylbutan-1-ol
CID 142891336
CID 131878857
CID 131878857
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
2-[4-(4-chlorophenoxy)phenoxy]-2-phenylpropan-1-ol
CID 21408011
2-(4-chlorophenoxy)-N-(2-hydroxyethyl)-2-methyl-N-propan-2-ylpropanamide
CID 43573477
1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene
CID 118144711
2-(4-chlorophenoxy)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methylpropanamide
CID 114751673
1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene
CID 13222886
3-methyl-3-phenoxybutan-1-ol
CID 59317089
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-hydroxyethyl)-2-methylpropanamide
CID 154646221

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-(4-chlorophenoxy)butan-1-ol?
The IUPAC name of 3-bromo-3-(4-chlorophenoxy)butan-1-ol (CID 22751453) is 3-bromo-3-(4-chlorophenoxy)butan-1-ol.
What is the SMILES notation for 3-bromo-3-(4-chlorophenoxy)butan-1-ol?
The canonical SMILES for 3-bromo-3-(4-chlorophenoxy)butan-1-ol is CC(Br)(CCO)Oc1ccc(Cl)cc1.
What is the InChIKey of 3-bromo-3-(4-chlorophenoxy)butan-1-ol?
The InChIKey is ICIGYYPCMUBFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClO2/c1-10(11,6-7-13)14-9-4-2-8(12)3-5-9/h2-5,13H,6-7H2,1H3.
What are the key properties of 3-bromo-3-(4-chlorophenoxy)butan-1-ol?
3-bromo-3-(4-chlorophenoxy)butan-1-ol has a molecular weight of 279.56 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-(4-chlorophenoxy)butan-1-ol is sourced from PubChem (CID 22751453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).