ethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate

C8H10BrF3O3 — CID 20796137

IUPACethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(Br)CC(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H10BrF3O3/c1-3-15-6(13)7(14,4-5(2)9)8(10,11)12/h14H,2-4H2,1H3
InChIKeyXTEGTICBBDTCEO-UHFFFAOYSA-N
MW291.06 g/mol
LogP2.14
Rot. Bonds4

About ethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate

ethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate (PubChem CID 20796137) has the molecular formula C8H10BrF3O3 and a molecular weight of 291.06 g/mol. Its IUPAC name is ethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
PubChem CID20796137
Molecular FormulaC8H10BrF3O3
Molecular Weight291.06 g/mol
Exact Mass289.98
IUPAC Nameethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(Br)CC(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H10BrF3O3/c1-3-15-6(13)7(14,4-5(2)9)8(10,11)12/h14H,2-4H2,1H3
InChIKeyXTEGTICBBDTCEO-UHFFFAOYSA-N
XLogP2.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.06
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate (CID 20796137) is ethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate is C=C(Br)CC(O)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is XTEGTICBBDTCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF3O3/c1-3-15-6(13)7(14,4-5(2)9)8(10,11)12/h14H,2-4H2,1H3.
What are the key properties of ethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
ethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 291.06 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-hydroxy-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 20796137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).