3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol

C9H14F4O3 — CID 171417884

IUPAC3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=C(F)C(OC(C)C)(C(O)OC)C(F)(F)F
InChIInChI=1S/C9H14F4O3/c1-5(2)16-8(6(3)10,7(14)15-4)9(11,12)13/h5,7,14H,3H2,1-2,4H3
InChIKeyDZQMHHAGDXXGIQ-UHFFFAOYSA-N
MW246.20 g/mol
LogP2.16
Rot. Bonds5

About 3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol

3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol (PubChem CID 171417884) has the molecular formula C9H14F4O3 and a molecular weight of 246.20 g/mol. Its IUPAC name is 3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol.

Molecular Properties

Compound Name3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
PubChem CID171417884
Molecular FormulaC9H14F4O3
Molecular Weight246.20 g/mol
Exact Mass246.09
IUPAC Name3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=C(F)C(OC(C)C)(C(O)OC)C(F)(F)F
InChIInChI=1S/C9H14F4O3/c1-5(2)16-8(6(3)10,7(14)15-4)9(11,12)13/h5,7,14H,3H2,1-2,4H3
InChIKeyDZQMHHAGDXXGIQ-UHFFFAOYSA-N
XLogP2.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 52.16
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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Related Compounds

2-Propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
CID 171417855
3-Fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
CID 171417872
1-Methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
CID 171417885

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
The IUPAC name of 3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol (CID 171417884) is 3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol.
What is the SMILES notation for 3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
The canonical SMILES for 3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol is C=C(F)C(OC(C)C)(C(O)OC)C(F)(F)F.
What is the InChIKey of 3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
The InChIKey is DZQMHHAGDXXGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F4O3/c1-5(2)16-8(6(3)10,7(14)15-4)9(11,12)13/h5,7,14H,3H2,1-2,4H3.
What are the key properties of 3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol has a molecular weight of 246.20 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol is sourced from PubChem (CID 171417884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).