ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate

C10H12Cl3F3O2 — CID 89438203

IUPACethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate
SMILESCCOC(=O)/C=C(\C(F)(F)F)C(CCl)(CCl)CCl
InChIInChI=1S/C10H12Cl3F3O2/c1-2-18-8(17)3-7(10(14,15)16)9(4-11,5-12)6-13/h3H,2,4-6H2,1H3/b7-3-
InChIKeyMVCFXGIUGYHWJT-CLTKARDFSA-N
MW327.56 g/mol
LogP3.74
Rot. Bonds6

About ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate

ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate (PubChem CID 89438203) has the molecular formula C10H12Cl3F3O2 and a molecular weight of 327.56 g/mol. Its IUPAC name is ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate
PubChem CID89438203
Molecular FormulaC10H12Cl3F3O2
Molecular Weight327.56 g/mol
Exact Mass325.99
IUPAC Nameethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate
SMILESCCOC(=O)/C=C(\C(F)(F)F)C(CCl)(CCl)CCl
InChIInChI=1S/C10H12Cl3F3O2/c1-2-18-8(17)3-7(10(14,15)16)9(4-11,5-12)6-13/h3H,2,4-6H2,1H3/b7-3-
InChIKeyMVCFXGIUGYHWJT-CLTKARDFSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.56
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101
ethyl 3-(trifluoromethyl)pent-2-enoate
CID 76705621
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
ethyl (Z)-3-bromo-3-fluoroprop-2-enoate
CID 15497380
ethyl 3-(chloromethyl)-4-fluorobut-2-enoate
CID 54380076
ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate
CID 11196021
ethyl 3-amino-4,4,4-trichlorobut-2-enoate
CID 73183108
ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate
CID 10916443
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate
CID 11045107
ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate
CID 59939867
ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate
CID 15002816

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate?
The IUPAC name of ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate (CID 89438203) is ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate.
What is the SMILES notation for ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate?
The canonical SMILES for ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate is CCOC(=O)/C=C(\C(F)(F)F)C(CCl)(CCl)CCl.
What is the InChIKey of ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate?
The InChIKey is MVCFXGIUGYHWJT-CLTKARDFSA-N. The full InChI is InChI=1S/C10H12Cl3F3O2/c1-2-18-8(17)3-7(10(14,15)16)9(4-11,5-12)6-13/h3H,2,4-6H2,1H3/b7-3-.
What are the key properties of ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate?
ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate has a molecular weight of 327.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate is sourced from PubChem (CID 89438203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).