1,1,1-trifluoropropan-2-yl but-2-enoate

C7H9F3O2 — CID 174544413

IUPAC1,1,1-trifluoropropan-2-yl but-2-enoate
SMILESCC=CC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-3-4-6(11)12-5(2)7(8,9)10/h3-5H,1-2H3
InChIKeyRYRAMEBRBBMZNM-UHFFFAOYSA-N
MW182.14 g/mol
LogP2.06
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl but-2-enoate

1,1,1-trifluoropropan-2-yl but-2-enoate (PubChem CID 174544413) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl but-2-enoate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl but-2-enoate
PubChem CID174544413
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name1,1,1-trifluoropropan-2-yl but-2-enoate
SMILESCC=CC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-3-4-6(11)12-5(2)7(8,9)10/h3-5H,1-2H3
InChIKeyRYRAMEBRBBMZNM-UHFFFAOYSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate
CID 154093639
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
3,3-dimethylhexan-2-yl (E)-but-2-enoate
CID 129033524
1-sulfanylethyl but-2-enoate
CID 173263515
3-methylpentan-2-yl but-2-enoate
CID 86762558
[(E)-pent-3-en-2-yl] (E)-but-2-enoate
CID 14910863
1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate
CID 91731963
(3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate
CID 58995488
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate
CID 98041605
butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate
CID 166141613
1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid
CID 140981777

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl but-2-enoate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl but-2-enoate (CID 174544413) is 1,1,1-trifluoropropan-2-yl but-2-enoate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl but-2-enoate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl but-2-enoate is CC=CC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl but-2-enoate?
The InChIKey is RYRAMEBRBBMZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-3-4-6(11)12-5(2)7(8,9)10/h3-5H,1-2H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl but-2-enoate?
1,1,1-trifluoropropan-2-yl but-2-enoate has a molecular weight of 182.14 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl but-2-enoate is sourced from PubChem (CID 174544413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).