[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate

C12H18ClF3O2 — CID 12015071

IUPAC[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate
SMILESCCCCCCC(/C=C/C(F)(F)F)OC(=O)CCl
InChIInChI=1S/C12H18ClF3O2/c1-2-3-4-5-6-10(18-11(17)9-13)7-8-12(14,15)16/h7-8,10H,2-6,9H2,1H3/b8-7+
InChIKeyXDOLEYSSNHIEJR-BQYQJAHWSA-N
MW286.72 g/mol
LogP4.23
Rot. Bonds8

About [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate

[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate (PubChem CID 12015071) has the molecular formula C12H18ClF3O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate
PubChem CID12015071
Molecular FormulaC12H18ClF3O2
Molecular Weight286.72 g/mol
Exact Mass286.09
IUPAC Name[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate
SMILESCCCCCCC(/C=C/C(F)(F)F)OC(=O)CCl
InChIInChI=1S/C12H18ClF3O2/c1-2-3-4-5-6-10(18-11(17)9-13)7-8-12(14,15)16/h7-8,10H,2-6,9H2,1H3/b8-7+
InChIKeyXDOLEYSSNHIEJR-BQYQJAHWSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate
CID 14535361
undec-1-en-3-yl acetate
CID 3023472
1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate
CID 546654
1-tert-butylsulfanyloctan-2-yl 2-chloroacetate
CID 546474
4-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734875
oct-1-en-3-yl 2,2-dichloroacetate
CID 102074995
[(E)-dec-2-en-4-yl] acetate
CID 13351016
1-oxopentadecan-2-yl octadecanoate
CID 173390746
dodeca-1,3-dien-5-yl acetate
CID 90996679
[(E)-2-oxoundec-3-en-5-yl] acetate
CID 15656036
(Z)-8-octanoyloxytetradec-9-enoic acid
CID 138301418
(Z)-8-decanoyloxyoctadec-9-enoic acid
CID 138303671

Frequently Asked Questions

What is the IUPAC name of [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate?
The IUPAC name of [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate (CID 12015071) is [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate.
What is the SMILES notation for [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate?
The canonical SMILES for [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate is CCCCCCC(/C=C/C(F)(F)F)OC(=O)CCl.
What is the InChIKey of [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate?
The InChIKey is XDOLEYSSNHIEJR-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H18ClF3O2/c1-2-3-4-5-6-10(18-11(17)9-13)7-8-12(14,15)16/h7-8,10H,2-6,9H2,1H3/b8-7+.
What are the key properties of [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate?
[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate has a molecular weight of 286.72 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate is sourced from PubChem (CID 12015071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).