3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol

C11H12ClF3O4 — CID 104665899

IUPAC3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCOc1cc(Cl)cc(CO)c1OCC(O)C(F)(F)F
InChIInChI=1S/C11H12ClF3O4/c1-18-8-3-7(12)2-6(4-16)10(8)19-5-9(17)11(13,14)15/h2-3,9,16-17H,4-5H2,1H3
InChIKeyUYBRJYDDRVKIDV-UHFFFAOYSA-N
MW300.66 g/mol
LogP2.14
Rot. Bonds5

About 3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol

3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 104665899) has the molecular formula C11H12ClF3O4 and a molecular weight of 300.66 g/mol. Its IUPAC name is 3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
PubChem CID104665899
Molecular FormulaC11H12ClF3O4
Molecular Weight300.66 g/mol
Exact Mass300.04
IUPAC Name3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCOc1cc(Cl)cc(CO)c1OCC(O)C(F)(F)F
InChIInChI=1S/C11H12ClF3O4/c1-18-8-3-7(12)2-6(4-16)10(8)19-5-9(17)11(13,14)15/h2-3,9,16-17H,4-5H2,1H3
InChIKeyUYBRJYDDRVKIDV-UHFFFAOYSA-N
XLogP2.14
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.66
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2,4-dichloro-6-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900680
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]ethanol
CID 104666066
[5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol
CID 113438836
3-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900814
(5-chloro-3-methoxy-2-pentoxyphenyl)methanol
CID 113438830
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanol
CID 104666169
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-propan-2-ylacetamide
CID 104666110
3-[2-(aminomethyl)-4,6-dichlorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 63902059
[5-chloro-3-methoxy-2-(1-methoxypropan-2-yloxy)phenyl]methanol
CID 113438824
1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol
CID 112612406
[5-chloro-2-[(2,5-dichlorophenyl)methoxy]-3-methoxyphenyl]methanol
CID 104665993
(2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol
CID 104665943

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol (CID 104665899) is 3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol is COc1cc(Cl)cc(CO)c1OCC(O)C(F)(F)F.
What is the InChIKey of 3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is UYBRJYDDRVKIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O4/c1-18-8-3-7(12)2-6(4-16)10(8)19-5-9(17)11(13,14)15/h2-3,9,16-17H,4-5H2,1H3.
What are the key properties of 3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol?
3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 300.66 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 104665899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).