(2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol

C11H12BrF3O2 — CID 155428842

IUPAC(2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol
SMILESCC(F)(F)c1cc(Br)ccc1O[C@H](CO)CF
InChIInChI=1S/C11H12BrF3O2/c1-11(14,15)9-4-7(12)2-3-10(9)17-8(5-13)6-16/h2-4,8,16H,5-6H2,1H3/t8-/m0/s1
InChIKeyXBZFKXKFJOOUNX-QMMMGPOBSA-N
MW313.11 g/mol
LogP3.27
Rot. Bonds5

About (2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol

(2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol (PubChem CID 155428842) has the molecular formula C11H12BrF3O2 and a molecular weight of 313.11 g/mol. Its IUPAC name is (2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol.

Molecular Properties

Compound Name(2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol
PubChem CID155428842
Molecular FormulaC11H12BrF3O2
Molecular Weight313.11 g/mol
Exact Mass312.00
IUPAC Name(2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol
SMILESCC(F)(F)c1cc(Br)ccc1O[C@H](CO)CF
InChIInChI=1S/C11H12BrF3O2/c1-11(14,15)9-4-7(12)2-3-10(9)17-8(5-13)6-16/h2-4,8,16H,5-6H2,1H3/t8-/m0/s1
InChIKeyXBZFKXKFJOOUNX-QMMMGPOBSA-N
XLogP3.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile
CID 155413585
bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid
CID 167645441
4-bromo-2-(2-fluoropropan-2-yl)-1-methoxybenzene
CID 84706055
(1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine
CID 150554354
2-amino-2-[3-(1,1-difluoroethyl)-4-methoxyphenyl]ethanol
CID 84694404
3-amino-2-(5-bromo-2-methoxyphenyl)-2-methylpropan-1-ol
CID 82306729
methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate
CID 73427434
(3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol
CID 171242353
(2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171208056
4-bromo-1-[[4-bromo-2-(trifluoromethyl)phenoxy]methoxy]-2-(trifluoromethyl)benzene
CID 166607724
(2S)-1-amino-2-(5-bromo-2-methoxyphenyl)propan-2-ol
CID 93189117
2-(5-bromo-2-fluorophenyl)-2,2-difluoroethanol
CID 116841188

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol?
The IUPAC name of (2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol (CID 155428842) is (2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol.
What is the SMILES notation for (2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol?
The canonical SMILES for (2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol is CC(F)(F)c1cc(Br)ccc1O[C@H](CO)CF.
What is the InChIKey of (2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol?
The InChIKey is XBZFKXKFJOOUNX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12BrF3O2/c1-11(14,15)9-4-7(12)2-3-10(9)17-8(5-13)6-16/h2-4,8,16H,5-6H2,1H3/t8-/m0/s1.
What are the key properties of (2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol?
(2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol has a molecular weight of 313.11 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol is sourced from PubChem (CID 155428842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).