methyl (E)-5,5,5-trifluoropent-2-enoate

C6H7F3O2 — CID 23236308

IUPACmethyl (E)-5,5,5-trifluoropent-2-enoate
SMILESCOC(=O)/C=C/CC(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-11-5(10)3-2-4-6(7,8)9/h2-3H,4H2,1H3/b3-2+
InChIKeyCBCRVZGCRHFMSL-NSCUHMNNSA-N
MW168.11 g/mol
LogP1.67
Rot. Bonds2

About methyl (E)-5,5,5-trifluoropent-2-enoate

methyl (E)-5,5,5-trifluoropent-2-enoate (PubChem CID 23236308) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is methyl (E)-5,5,5-trifluoropent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5,5,5-trifluoropent-2-enoate
PubChem CID23236308
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Namemethyl (E)-5,5,5-trifluoropent-2-enoate
SMILESCOC(=O)/C=C/CC(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-11-5(10)3-2-4-6(7,8)9/h2-3H,4H2,1H3/b3-2+
InChIKeyCBCRVZGCRHFMSL-NSCUHMNNSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5,5,5-trifluoropent-2-enoate?
The IUPAC name of methyl (E)-5,5,5-trifluoropent-2-enoate (CID 23236308) is methyl (E)-5,5,5-trifluoropent-2-enoate.
What is the SMILES notation for methyl (E)-5,5,5-trifluoropent-2-enoate?
The canonical SMILES for methyl (E)-5,5,5-trifluoropent-2-enoate is COC(=O)/C=C/CC(F)(F)F.
What is the InChIKey of methyl (E)-5,5,5-trifluoropent-2-enoate?
The InChIKey is CBCRVZGCRHFMSL-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-11-5(10)3-2-4-6(7,8)9/h2-3H,4H2,1H3/b3-2+.
What are the key properties of methyl (E)-5,5,5-trifluoropent-2-enoate?
methyl (E)-5,5,5-trifluoropent-2-enoate has a molecular weight of 168.11 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5,5,5-trifluoropent-2-enoate is sourced from PubChem (CID 23236308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).