ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate

C8H8ClF3O3 — CID 10467013

IUPACethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate
SMILESC#CCOC(Cl)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H8ClF3O3/c1-3-5-15-7(9,8(10,11)12)6(13)14-4-2/h1H,4-5H2,2H3
InChIKeyLABGNUQFXGKZBS-UHFFFAOYSA-N
MW244.60 g/mol
LogP1.70
Rot. Bonds4

About ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate

ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate (PubChem CID 10467013) has the molecular formula C8H8ClF3O3 and a molecular weight of 244.60 g/mol. Its IUPAC name is ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate
PubChem CID10467013
Molecular FormulaC8H8ClF3O3
Molecular Weight244.60 g/mol
Exact Mass244.01
IUPAC Nameethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate
SMILESC#CCOC(Cl)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H8ClF3O3/c1-3-5-15-7(9,8(10,11)12)6(13)14-4-2/h1H,4-5H2,2H3
InChIKeyLABGNUQFXGKZBS-UHFFFAOYSA-N
XLogP1.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.60
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate
CID 12639396
bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate
CID 130209955
prop-2-ynyl 2,2-dichloropropanoate
CID 131201308
ethyl 2-fluoro-2-propylhex-5-ynoate
CID 175404100
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate
CID 10972404
ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate
CID 162539839
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341
ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2781158
ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate
CID 174510530
ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate
CID 165462770
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate?
The IUPAC name of ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate (CID 10467013) is ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate.
What is the SMILES notation for ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate?
The canonical SMILES for ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate is C#CCOC(Cl)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate?
The InChIKey is LABGNUQFXGKZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3O3/c1-3-5-15-7(9,8(10,11)12)6(13)14-4-2/h1H,4-5H2,2H3.
What are the key properties of ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate?
ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate has a molecular weight of 244.60 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate is sourced from PubChem (CID 10467013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).