benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate

C15H14F4O2 — CID 177451782

IUPACbenzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate
SMILESC/C=C/C/C(=C(\F)C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H14F4O2/c1-2-3-9-12(15(17,18)19)13(16)14(20)21-10-11-7-5-4-6-8-11/h2-8H,9-10H2,1H3/b3-2+,13-12+
InChIKeyCPYGTGXTQUFGMW-UIEQPHSRSA-N
MW302.27 g/mol
LogP4.48
Rot. Bonds5

About benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate

benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate (PubChem CID 177451782) has the molecular formula C15H14F4O2 and a molecular weight of 302.27 g/mol. Its IUPAC name is benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate.

Molecular Properties

Compound Namebenzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate
PubChem CID177451782
Molecular FormulaC15H14F4O2
Molecular Weight302.27 g/mol
Exact Mass302.09
IUPAC Namebenzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate
SMILESC/C=C/C/C(=C(\F)C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H14F4O2/c1-2-3-9-12(15(17,18)19)13(16)14(20)21-10-11-7-5-4-6-8-11/h2-8H,9-10H2,1H3/b3-2+,13-12+
InChIKeyCPYGTGXTQUFGMW-UIEQPHSRSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
CID 102108055
benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate
CID 101434353
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055
benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate
CID 11035557
benzyl (Z)-4-fluoropent-3-enoate
CID 102299153
benzyl (Z)-hept-5-enoate
CID 163975250
benzyl acetate
CID 8785
benzyl (E)-but-2-enoate
CID 5356259
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate
CID 132851241

Frequently Asked Questions

What is the IUPAC name of benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate?
The IUPAC name of benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate (CID 177451782) is benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate.
What is the SMILES notation for benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate?
The canonical SMILES for benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate is C/C=C/C/C(=C(\F)C(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate?
The InChIKey is CPYGTGXTQUFGMW-UIEQPHSRSA-N. The full InChI is InChI=1S/C15H14F4O2/c1-2-3-9-12(15(17,18)19)13(16)14(20)21-10-11-7-5-4-6-8-11/h2-8H,9-10H2,1H3/b3-2+,13-12+.
What are the key properties of benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate?
benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate has a molecular weight of 302.27 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate is sourced from PubChem (CID 177451782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).