1-(2,2,2-trifluoroethoxy)but-3-en-2-ol

C6H9F3O2 — CID 103216918

IUPAC1-(2,2,2-trifluoroethoxy)but-3-en-2-ol
SMILESC=CC(O)COCC(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-2-5(10)3-11-4-6(7,8)9/h2,5,10H,1,3-4H2
InChIKeyIXPQVLMSSDFOIX-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.11
Rot. Bonds4

About 1-(2,2,2-trifluoroethoxy)but-3-en-2-ol

1-(2,2,2-trifluoroethoxy)but-3-en-2-ol (PubChem CID 103216918) has the molecular formula C6H9F3O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxy)but-3-en-2-ol.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxy)but-3-en-2-ol
PubChem CID103216918
Molecular FormulaC6H9F3O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Name1-(2,2,2-trifluoroethoxy)but-3-en-2-ol
SMILESC=CC(O)COCC(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-2-5(10)3-11-4-6(7,8)9/h2,5,10H,1,3-4H2
InChIKeyIXPQVLMSSDFOIX-UHFFFAOYSA-N
XLogP1.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-Difluoro-2-prop-2-enoxypenta-1,4-dien-3-ol
CID 134832234
3-Buten-2-ol, 1-(2-propenyloxy)-
CID 11715179
1-(2-Hydroxyethoxy)but-3-en-2-ol
CID 141168934
1,1'-Oxybis-3-buten-2-OL
CID 55096
1,1,1-Trifluoro-3-prop-2-enoxypropan-2-ol
CID 22913249
2-(2,2,2-Trifluoroethoxy)but-3-en-1-ol
CID 71375310
1-(2,2,2-Trifluoroethoxy)pent-4-en-2-ol
CID 103216668
1-Methoxybut-3-en-2-ol
CID 256347
1-Ethoxybut-3-en-2-ol
CID 23464845
(2S)-1-methoxybut-3-en-2-ol
CID 57827549
2-(3-Hydroxypenta-1,4-dien-2-yloxy)penta-1,4-dien-3-ol
CID 87197276
(2R)-1-prop-2-enoxybut-3-en-2-ol
CID 146627789

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxy)but-3-en-2-ol?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)but-3-en-2-ol (CID 103216918) is 1-(2,2,2-trifluoroethoxy)but-3-en-2-ol.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)but-3-en-2-ol?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)but-3-en-2-ol is C=CC(O)COCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)but-3-en-2-ol?
The InChIKey is IXPQVLMSSDFOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2/c1-2-5(10)3-11-4-6(7,8)9/h2,5,10H,1,3-4H2.
What are the key properties of 1-(2,2,2-trifluoroethoxy)but-3-en-2-ol?
1-(2,2,2-trifluoroethoxy)but-3-en-2-ol has a molecular weight of 170.13 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxy)but-3-en-2-ol is sourced from PubChem (CID 103216918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).