ethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate

C10H14F4O2 — CID 10705310

IUPACethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate
SMILESCCCC/C(=C(\F)C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H14F4O2/c1-3-5-6-7(10(12,13)14)8(11)9(15)16-4-2/h3-6H2,1-2H3/b8-7+
InChIKeyGZVMWIZPYJMKPN-BQYQJAHWSA-N
MW242.21 g/mol
LogP3.53
Rot. Bonds5

About ethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate

ethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate (PubChem CID 10705310) has the molecular formula C10H14F4O2 and a molecular weight of 242.21 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate
PubChem CID10705310
Molecular FormulaC10H14F4O2
Molecular Weight242.21 g/mol
Exact Mass242.09
IUPAC Nameethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate
SMILESCCCC/C(=C(\F)C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H14F4O2/c1-3-5-6-7(10(12,13)14)8(11)9(15)16-4-2/h3-6H2,1-2H3/b8-7+
InChIKeyGZVMWIZPYJMKPN-BQYQJAHWSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 53.53
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

ethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate
CID 14007673
ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate
CID 135007861
ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate
CID 135008239
ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate
CID 135056698
(E)-3-(Trifluoromethyl)-2,5-hexadienoic acid ethyl ester
CID 11275789
ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoate
CID 10983746
ethyl (E)-2,3-difluorohept-2-enoate
CID 11263994
ethyl (E)-2,3-difluoro-4-methylhex-2-enoate
CID 13485853
ethyl (Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enoate
CID 15263170
ethyl (E)-2,3-difluorooct-2-enoate
CID 101074943
ethyl (E)-2,3-difluoronon-2-enoate
CID 101074944
ethyl (E)-2,3-difluoroundec-2-enoate
CID 101074945

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate?
The IUPAC name of ethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate (CID 10705310) is ethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate is CCCC/C(=C(\F)C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate?
The InChIKey is GZVMWIZPYJMKPN-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H14F4O2/c1-3-5-6-7(10(12,13)14)8(11)9(15)16-4-2/h3-6H2,1-2H3/b8-7+.
What are the key properties of ethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate?
ethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate has a molecular weight of 242.21 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate is sourced from PubChem (CID 10705310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).