1,1,3-tribromobutan-2-ol

C4H7Br3O — CID 23054816

IUPAC1,1,3-tribromobutan-2-ol
SMILESCC(Br)C(O)C(Br)Br
InChIInChI=1S/C4H7Br3O/c1-2(5)3(8)4(6)7/h2-4,8H,1H3
InChIKeyNPNMSJDSHXTMSQ-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.25
Rot. Bonds2

About 1,1,3-tribromobutan-2-ol

1,1,3-tribromobutan-2-ol (PubChem CID 23054816) has the molecular formula C4H7Br3O and a molecular weight of 310.81 g/mol. Its IUPAC name is 1,1,3-tribromobutan-2-ol.

Molecular Properties

Compound Name1,1,3-tribromobutan-2-ol
PubChem CID23054816
Molecular FormulaC4H7Br3O
Molecular Weight310.81 g/mol
Exact Mass307.80
IUPAC Name1,1,3-tribromobutan-2-ol
SMILESCC(Br)C(O)C(Br)Br
InChIInChI=1S/C4H7Br3O/c1-2(5)3(8)4(6)7/h2-4,8H,1H3
InChIKeyNPNMSJDSHXTMSQ-UHFFFAOYSA-N
XLogP2.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromohexane-3,4-diol
CID 102249432
1,1-dibromo-3-methylbutan-2-ol
CID 15089986
4,5-dibromo-2-methylhexan-3-ol
CID 18921056
(2S,3S)-2,3-dibromobutane
CID 23270428
1-(1-bromoethylamino)ethanol
CID 174881893
1,2,2-tribromoethanol
CID 19422875
1,1-dibromo-2-methylpropane
CID 11663
1-hydroxyethyl hypobromite
CID 141268184
azane;bromocopper;copper;bis(ethane-1,1-diol);hydrate
CID 6393939
2-bromo-1-(4-propan-2-ylphenyl)propan-1-ol
CID 116863280
(2S,3S,4S,5R)-hexane-2,3,4,5-tetrol
CID 92527383
(4S)-2,4-dibromo-3-methylpentane
CID 163722400

Frequently Asked Questions

What is the IUPAC name of 1,1,3-tribromobutan-2-ol?
The IUPAC name of 1,1,3-tribromobutan-2-ol (CID 23054816) is 1,1,3-tribromobutan-2-ol.
What is the SMILES notation for 1,1,3-tribromobutan-2-ol?
The canonical SMILES for 1,1,3-tribromobutan-2-ol is CC(Br)C(O)C(Br)Br.
What is the InChIKey of 1,1,3-tribromobutan-2-ol?
The InChIKey is NPNMSJDSHXTMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Br3O/c1-2(5)3(8)4(6)7/h2-4,8H,1H3.
What are the key properties of 1,1,3-tribromobutan-2-ol?
1,1,3-tribromobutan-2-ol has a molecular weight of 310.81 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tribromobutan-2-ol is sourced from PubChem (CID 23054816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).