methoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol

C12H15F3O3 — CID 163764964

IUPACmethoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol
SMILESCOC(O)c1ccc(O[C@@H](C)C(F)(F)F)c(C)c1
InChIInChI=1S/C12H15F3O3/c1-7-6-9(11(16)17-3)4-5-10(7)18-8(2)12(13,14)15/h4-6,8,11,16H,1-3H3/t8-,11?/m0/s1
InChIKeyMBLPJUIIFUFIIH-YMNIQAILSA-N
MW264.24 g/mol
LogP2.96
Rot. Bonds4

About methoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol

methoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol (PubChem CID 163764964) has the molecular formula C12H15F3O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is methoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol.

Molecular Properties

Compound Namemethoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol
PubChem CID163764964
Molecular FormulaC12H15F3O3
Molecular Weight264.24 g/mol
Exact Mass264.10
IUPAC Namemethoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol
SMILESCOC(O)c1ccc(O[C@@H](C)C(F)(F)F)c(C)c1
InChIInChI=1S/C12H15F3O3/c1-7-6-9(11(16)17-3)4-5-10(7)18-8(2)12(13,14)15/h4-6,8,11,16H,1-3H3/t8-,11?/m0/s1
InChIKeyMBLPJUIIFUFIIH-YMNIQAILSA-N
XLogP2.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol?
The IUPAC name of methoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol (CID 163764964) is methoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol.
What is the SMILES notation for methoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol?
The canonical SMILES for methoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol is COC(O)c1ccc(O[C@@H](C)C(F)(F)F)c(C)c1.
What is the InChIKey of methoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol?
The InChIKey is MBLPJUIIFUFIIH-YMNIQAILSA-N. The full InChI is InChI=1S/C12H15F3O3/c1-7-6-9(11(16)17-3)4-5-10(7)18-8(2)12(13,14)15/h4-6,8,11,16H,1-3H3/t8-,11?/m0/s1.
What are the key properties of methoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol?
methoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol has a molecular weight of 264.24 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol is sourced from PubChem (CID 163764964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).