1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol

C14H14F4O2 — CID 69454121

IUPAC1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol
SMILESC=CC(O)(CC1CCOc2ccc(F)cc21)C(F)(F)F
InChIInChI=1S/C14H14F4O2/c1-2-13(19,14(16,17)18)8-9-5-6-20-12-4-3-10(15)7-11(9)12/h2-4,7,9,19H,1,5-6,8H2
InChIKeyAFQJOJJPHFVULT-UHFFFAOYSA-N
MW290.26 g/mol
LogP3.56
Rot. Bonds3

About 1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol

1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol (PubChem CID 69454121) has the molecular formula C14H14F4O2 and a molecular weight of 290.26 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol
PubChem CID69454121
Molecular FormulaC14H14F4O2
Molecular Weight290.26 g/mol
Exact Mass290.09
IUPAC Name1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol
SMILESC=CC(O)(CC1CCOc2ccc(F)cc21)C(F)(F)F
InChIInChI=1S/C14H14F4O2/c1-2-13(19,14(16,17)18)8-9-5-6-20-12-4-3-10(15)7-11(9)12/h2-4,7,9,19H,1,5-6,8H2
InChIKeyAFQJOJJPHFVULT-UHFFFAOYSA-N
XLogP3.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 53.56
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 1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol (CID 69454121) is 1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol is C=CC(O)(CC1CCOc2ccc(F)cc21)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol?
The InChIKey is AFQJOJJPHFVULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4O2/c1-2-13(19,14(16,17)18)8-9-5-6-20-12-4-3-10(15)7-11(9)12/h2-4,7,9,19H,1,5-6,8H2.
What are the key properties of 1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol?
1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol has a molecular weight of 290.26 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)methyl]but-3-en-2-ol is sourced from PubChem (CID 69454121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).