benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate

C12H8F6O2 — CID 11120055

IUPACbenzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
SMILESO=C(C=C(C(F)(F)F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C12H8F6O2/c13-11(14,15)9(12(16,17)18)6-10(19)20-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyLYVAXOMQIJZARG-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.78
Rot. Bonds3

About benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate

benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate (PubChem CID 11120055) has the molecular formula C12H8F6O2 and a molecular weight of 298.18 g/mol. Its IUPAC name is benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate.

Molecular Properties

Compound Namebenzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
PubChem CID11120055
Molecular FormulaC12H8F6O2
Molecular Weight298.18 g/mol
Exact Mass298.04
IUPAC Namebenzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
SMILESO=C(C=C(C(F)(F)F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C12H8F6O2/c13-11(14,15)9(12(16,17)18)6-10(19)20-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyLYVAXOMQIJZARG-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.78
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

benzyl (E)-3-chlorobut-2-enoate
CID 122382753
benzyl (E)-3,4-diiodobut-2-enoate
CID 122382750
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
benzyl 3-methylpent-2-enoate
CID 123956810
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986
benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate
CID 70610366
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
CID 10690002
benzyl (Z)-3-acetamidobut-2-enoate
CID 11031773
benzyl (Z)-3-methylhex-2-enoate
CID 70913507

Frequently Asked Questions

What is the IUPAC name of benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate?
The IUPAC name of benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate (CID 11120055) is benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate.
What is the SMILES notation for benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate?
The canonical SMILES for benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate is O=C(C=C(C(F)(F)F)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate?
The InChIKey is LYVAXOMQIJZARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6O2/c13-11(14,15)9(12(16,17)18)6-10(19)20-7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate?
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate has a molecular weight of 298.18 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate is sourced from PubChem (CID 11120055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).