1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol

C11H13BrF2O — CID 107140313

IUPAC1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol
SMILESCc1cc(C)cc(C(C)(O)C(F)(F)Br)c1
InChIInChI=1S/C11H13BrF2O/c1-7-4-8(2)6-9(5-7)10(3,15)11(12,13)14/h4-6,15H,1-3H3
InChIKeyXHFAMEQWQPYKQB-UHFFFAOYSA-N
MW279.12 g/mol
LogP3.50
Rot. Bonds2

About 1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol

1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol (PubChem CID 107140313) has the molecular formula C11H13BrF2O and a molecular weight of 279.12 g/mol. Its IUPAC name is 1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol
PubChem CID107140313
Molecular FormulaC11H13BrF2O
Molecular Weight279.12 g/mol
Exact Mass278.01
IUPAC Name1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol
SMILESCc1cc(C)cc(C(C)(O)C(F)(F)Br)c1
InChIInChI=1S/C11H13BrF2O/c1-7-4-8(2)6-9(5-7)10(3,15)11(12,13)14/h4-6,15H,1-3H3
InChIKeyXHFAMEQWQPYKQB-UHFFFAOYSA-N
XLogP3.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 53.50
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-(3-fluoro-5-methylphenyl)-3,3-dimethylbutan-2-ol
CID 115401195
1-[2-(3,5-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-3,5-dimethylbenzene
CID 139607359
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
2-[3-(2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-ol
CID 59095256
1-bromo-2-(3-bromo-4-fluorophenyl)-1,1-difluoropropan-2-ol
CID 107140564
2-(3,5-dimethylphenyl)-2,2-difluoroethanol
CID 58543608
3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol
CID 63083089
2-(3,5-dimethylphenyl)-2-fluoropropan-1-amine
CID 112565200
3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol
CID 55181159
1,1,1-trifluoro-2-(5-methyl-3-pyridinyl)propan-2-ol
CID 123237942
bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
CID 163603392
1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene
CID 88693139

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol?
The IUPAC name of 1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol (CID 107140313) is 1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol.
What is the SMILES notation for 1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol?
The canonical SMILES for 1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol is Cc1cc(C)cc(C(C)(O)C(F)(F)Br)c1.
What is the InChIKey of 1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol?
The InChIKey is XHFAMEQWQPYKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2O/c1-7-4-8(2)6-9(5-7)10(3,15)11(12,13)14/h4-6,15H,1-3H3.
What are the key properties of 1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol?
1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol has a molecular weight of 279.12 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol is sourced from PubChem (CID 107140313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).