1-bromo-1,1-difluoro-2-methyloctan-2-ol

C9H17BrF2O — CID 107140438

IUPAC1-bromo-1,1-difluoro-2-methyloctan-2-ol
SMILESCCCCCCC(C)(O)C(F)(F)Br
InChIInChI=1S/C9H17BrF2O/c1-3-4-5-6-7-8(2,13)9(10,11)12/h13H,3-7H2,1-2H3
InChIKeyCLKUWIVRWLSHSO-UHFFFAOYSA-N
MW259.13 g/mol
LogP3.70
Rot. Bonds6

About 1-bromo-1,1-difluoro-2-methyloctan-2-ol

1-bromo-1,1-difluoro-2-methyloctan-2-ol (PubChem CID 107140438) has the molecular formula C9H17BrF2O and a molecular weight of 259.13 g/mol. Its IUPAC name is 1-bromo-1,1-difluoro-2-methyloctan-2-ol.

Molecular Properties

Compound Name1-bromo-1,1-difluoro-2-methyloctan-2-ol
PubChem CID107140438
Molecular FormulaC9H17BrF2O
Molecular Weight259.13 g/mol
Exact Mass258.04
IUPAC Name1-bromo-1,1-difluoro-2-methyloctan-2-ol
SMILESCCCCCCC(C)(O)C(F)(F)Br
InChIInChI=1S/C9H17BrF2O/c1-3-4-5-6-7-8(2,13)9(10,11)12/h13H,3-7H2,1-2H3
InChIKeyCLKUWIVRWLSHSO-UHFFFAOYSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1,1-difluoro-2-methylnonan-2-ol
CID 107140562
(2S)-1,1,1-trifluoro-2-methylheptan-2-ol
CID 147580819
1,1,1,2,2-pentafluoro-3-methylnonan-3-ol
CID 154220543
9-fluoropentacosan-9-ol
CID 139794548
2,2-dimethylhenicosane-3,3-diol
CID 141289223
1,1,1,2,2,3,3-heptafluoro-4-methyloctan-4-ol
CID 154267693
2,2-difluoro-3-hydroxy-3-methyloctanoic acid
CID 80558605
13-methylheptacosan-13-ol
CID 87343529
1,1-dibromo-1-fluorohexane
CID 139643028
9-bromo-9-methylhenicosane
CID 155906452
1-bromo-1,1-difluoro-2-methylbutan-2-ol
CID 107139992
2-methyldodecan-2-ol
CID 547702

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1-difluoro-2-methyloctan-2-ol?
The IUPAC name of 1-bromo-1,1-difluoro-2-methyloctan-2-ol (CID 107140438) is 1-bromo-1,1-difluoro-2-methyloctan-2-ol.
What is the SMILES notation for 1-bromo-1,1-difluoro-2-methyloctan-2-ol?
The canonical SMILES for 1-bromo-1,1-difluoro-2-methyloctan-2-ol is CCCCCCC(C)(O)C(F)(F)Br.
What is the InChIKey of 1-bromo-1,1-difluoro-2-methyloctan-2-ol?
The InChIKey is CLKUWIVRWLSHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrF2O/c1-3-4-5-6-7-8(2,13)9(10,11)12/h13H,3-7H2,1-2H3.
What are the key properties of 1-bromo-1,1-difluoro-2-methyloctan-2-ol?
1-bromo-1,1-difluoro-2-methyloctan-2-ol has a molecular weight of 259.13 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1-difluoro-2-methyloctan-2-ol is sourced from PubChem (CID 107140438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).