3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol

C10H10BrF3O3 — CID 63899244

IUPAC3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESOCc1cc(Br)ccc1OCC(O)C(F)(F)F
InChIInChI=1S/C10H10BrF3O3/c11-7-1-2-8(6(3-7)4-15)17-5-9(16)10(12,13)14/h1-3,9,15-16H,4-5H2
InChIKeyKSLJDCHQHOVBGB-UHFFFAOYSA-N
MW315.09 g/mol
LogP2.24
Rot. Bonds4

About 3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol

3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 63899244) has the molecular formula C10H10BrF3O3 and a molecular weight of 315.09 g/mol. Its IUPAC name is 3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
PubChem CID63899244
Molecular FormulaC10H10BrF3O3
Molecular Weight315.09 g/mol
Exact Mass313.98
IUPAC Name3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESOCc1cc(Br)ccc1OCC(O)C(F)(F)F
InChIInChI=1S/C10H10BrF3O3/c11-7-1-2-8(6(3-7)4-15)17-5-9(16)10(12,13)14/h1-3,9,15-16H,4-5H2
InChIKeyKSLJDCHQHOVBGB-UHFFFAOYSA-N
XLogP2.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63901635
2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
CID 894151
[5-bromo-2-(methoxymethoxy)phenyl]methanol
CID 54142346
3-[4-bromo-2-(hydroxymethyl)phenoxy]propanamide
CID 43152589
[4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]phenyl]methanol
CID 112630832
[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methanol
CID 65479250
methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate
CID 79624738
[5-bromo-2-(2-chloroprop-2-enoxy)phenyl]methanol
CID 28981464
[4-bromo-2-(hydroxymethyl)phenyl] acetate
CID 130978609
1,1,1-trifluoro-3-[2-fluoro-4-(trifluoromethyl)phenoxy]propan-2-ol
CID 156853269
(5-bromo-2-octoxyphenyl)methanol
CID 3459846
[5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]phenyl]methanol
CID 79705698

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol (CID 63899244) is 3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol is OCc1cc(Br)ccc1OCC(O)C(F)(F)F.
What is the InChIKey of 3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KSLJDCHQHOVBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3O3/c11-7-1-2-8(6(3-7)4-15)17-5-9(16)10(12,13)14/h1-3,9,15-16H,4-5H2.
What are the key properties of 3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 315.09 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63899244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).