4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol

C9H13F3O2 — CID 151226850

IUPAC4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol
SMILESCC(C)=CC(O)CC1OC(F)C1(F)F
InChIInChI=1S/C9H13F3O2/c1-5(2)3-6(13)4-7-9(11,12)8(10)14-7/h3,6-8,13H,4H2,1-2H3
InChIKeyNNLLGRAPGYIQEY-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.03
Rot. Bonds3

About 4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol

4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol (PubChem CID 151226850) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol.

Molecular Properties

Compound Name4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol
PubChem CID151226850
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol
SMILESCC(C)=CC(O)CC1OC(F)C1(F)F
InChIInChI=1S/C9H13F3O2/c1-5(2)3-6(13)4-7-9(11,12)8(10)14-7/h3,6-8,13H,4H2,1-2H3
InChIKeyNNLLGRAPGYIQEY-UHFFFAOYSA-N
XLogP2.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol?
The IUPAC name of 4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol (CID 151226850) is 4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol.
What is the SMILES notation for 4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol?
The canonical SMILES for 4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol is CC(C)=CC(O)CC1OC(F)C1(F)F.
What is the InChIKey of 4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol?
The InChIKey is NNLLGRAPGYIQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-5(2)3-6(13)4-7-9(11,12)8(10)14-7/h3,6-8,13H,4H2,1-2H3.
What are the key properties of 4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol?
4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol has a molecular weight of 210.19 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3,3,4-trifluorooxetan-2-yl)pent-3-en-2-ol is sourced from PubChem (CID 151226850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).