3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol

C12H15BrF2O — CID 106265112

IUPAC3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol
SMILESCCC(O)(CC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H15BrF2O/c1-3-12(16,4-2)7-8-10(14)6-5-9(13)11(8)15/h5-6,16H,3-4,7H2,1-2H3
InChIKeyMIJLMODXCRFQAG-UHFFFAOYSA-N
MW293.15 g/mol
LogP3.82
Rot. Bonds4

About 3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol

3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol (PubChem CID 106265112) has the molecular formula C12H15BrF2O and a molecular weight of 293.15 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol
PubChem CID106265112
Molecular FormulaC12H15BrF2O
Molecular Weight293.15 g/mol
Exact Mass292.03
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol
SMILESCCC(O)(CC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H15BrF2O/c1-3-12(16,4-2)7-8-10(14)6-5-9(13)11(8)15/h5-6,16H,3-4,7H2,1-2H3
InChIKeyMIJLMODXCRFQAG-UHFFFAOYSA-N
XLogP3.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol
CID 106273886
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-2-methylpropan-2-ol
CID 106265143
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine
CID 106271309
1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-2-amine
CID 106273555
1-(3-bromo-2,6-difluorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 106273667
1-(3-bromo-2,6-difluorophenyl)-2-(2-fluorophenyl)propan-2-ol
CID 106265089
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 114166996
2-[(3-bromo-2,6-difluorophenyl)methyl]-N,2-dimethylpentan-1-amine
CID 114166681
2-(aminomethyl)-3-(3-bromo-2,6-difluorophenyl)-2-methylpropan-1-ol
CID 106272229
1-(3-bromo-2,6-difluorophenyl)-3-cyclobutyl-2-methylpropan-2-ol
CID 106265631
1-(3-bromo-2,6-difluorophenyl)-2-(furan-3-yl)propan-2-ol
CID 106265532
2-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methylpentan-1-amine
CID 106271410

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol (CID 106265112) is 3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol is CCC(O)(CC)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol?
The InChIKey is MIJLMODXCRFQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2O/c1-3-12(16,4-2)7-8-10(14)6-5-9(13)11(8)15/h5-6,16H,3-4,7H2,1-2H3.
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol?
3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol has a molecular weight of 293.15 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol is sourced from PubChem (CID 106265112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).