[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol

C12H14BrF3O4 — CID 106705140

IUPAC[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol
SMILESCCOc1cc(CO)cc(Br)c1OCOCC(F)(F)F
InChIInChI=1S/C12H14BrF3O4/c1-2-19-10-4-8(5-17)3-9(13)11(10)20-7-18-6-12(14,15)16/h3-4,17H,2,5-7H2,1H3
InChIKeySMFFBENBTBAHBE-UHFFFAOYSA-N
MW359.14 g/mol
LogP3.26
Rot. Bonds7

About [3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol

[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol (PubChem CID 106705140) has the molecular formula C12H14BrF3O4 and a molecular weight of 359.14 g/mol. Its IUPAC name is [3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol.

Molecular Properties

Compound Name[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol
PubChem CID106705140
Molecular FormulaC12H14BrF3O4
Molecular Weight359.14 g/mol
Exact Mass358.00
IUPAC Name[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol
SMILESCCOc1cc(CO)cc(Br)c1OCOCC(F)(F)F
InChIInChI=1S/C12H14BrF3O4/c1-2-19-10-4-8(5-17)3-9(13)11(10)20-7-18-6-12(14,15)16/h3-4,17H,2,5-7H2,1H3
InChIKeySMFFBENBTBAHBE-UHFFFAOYSA-N
XLogP3.26
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.14
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 43627287
(3-bromo-4-butoxy-5-ethoxyphenyl)methanol
CID 43627133
[3-bromo-5-ethoxy-4-[2-(2-methylpropoxy)ethoxy]phenyl]methanol
CID 106453726
1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine
CID 107741653
[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]methanol
CID 65459217
[3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol
CID 114472815
N-[[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742281
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide
CID 62325547
[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methanol
CID 43627218
[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanol
CID 28561734
1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490499

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol?
The IUPAC name of [3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol (CID 106705140) is [3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol.
What is the SMILES notation for [3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol?
The canonical SMILES for [3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol is CCOc1cc(CO)cc(Br)c1OCOCC(F)(F)F.
What is the InChIKey of [3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol?
The InChIKey is SMFFBENBTBAHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O4/c1-2-19-10-4-8(5-17)3-9(13)11(10)20-7-18-6-12(14,15)16/h3-4,17H,2,5-7H2,1H3.
What are the key properties of [3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol?
[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol has a molecular weight of 359.14 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol is sourced from PubChem (CID 106705140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).