(E)-6,6,6-trifluorohex-2-enoic acid

C6H7F3O2 — CID 87397076

IUPAC(E)-6,6,6-trifluorohex-2-enoic acid
SMILESO=C(O)/C=C/CCC(F)(F)F
InChIInChI=1S/C6H7F3O2/c7-6(8,9)4-2-1-3-5(10)11/h1,3H,2,4H2,(H,10,11)/b3-1+
InChIKeyHYIGECZPABCLJU-HNQUOIGGSA-N
MW168.11 g/mol
LogP1.97
Rot. Bonds3

About (E)-6,6,6-trifluorohex-2-enoic acid

(E)-6,6,6-trifluorohex-2-enoic acid (PubChem CID 87397076) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is (E)-6,6,6-trifluorohex-2-enoic acid.

Molecular Properties

Compound Name(E)-6,6,6-trifluorohex-2-enoic acid
PubChem CID87397076
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name(E)-6,6,6-trifluorohex-2-enoic acid
SMILESO=C(O)/C=C/CCC(F)(F)F
InChIInChI=1S/C6H7F3O2/c7-6(8,9)4-2-1-3-5(10)11/h1,3H,2,4H2,(H,10,11)/b3-1+
InChIKeyHYIGECZPABCLJU-HNQUOIGGSA-N
XLogP1.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E)-6,6,6-trifluorohex-2-enoic acid?
The IUPAC name of (E)-6,6,6-trifluorohex-2-enoic acid (CID 87397076) is (E)-6,6,6-trifluorohex-2-enoic acid.
What is the SMILES notation for (E)-6,6,6-trifluorohex-2-enoic acid?
The canonical SMILES for (E)-6,6,6-trifluorohex-2-enoic acid is O=C(O)/C=C/CCC(F)(F)F.
What is the InChIKey of (E)-6,6,6-trifluorohex-2-enoic acid?
The InChIKey is HYIGECZPABCLJU-HNQUOIGGSA-N. The full InChI is InChI=1S/C6H7F3O2/c7-6(8,9)4-2-1-3-5(10)11/h1,3H,2,4H2,(H,10,11)/b3-1+.
What are the key properties of (E)-6,6,6-trifluorohex-2-enoic acid?
(E)-6,6,6-trifluorohex-2-enoic acid has a molecular weight of 168.11 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6,6-trifluorohex-2-enoic acid is sourced from PubChem (CID 87397076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).