trifluoromethyl 2-methylidenehexanoate

C8H11F3O2 — CID 87213429

IUPACtrifluoromethyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OC(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-4-5-6(2)7(12)13-8(9,10)11/h2-5H2,1H3
InChIKeyYMGABQBHYQJWCB-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.80
Rot. Bonds4

About trifluoromethyl 2-methylidenehexanoate

trifluoromethyl 2-methylidenehexanoate (PubChem CID 87213429) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is trifluoromethyl 2-methylidenehexanoate.

Molecular Properties

Compound Nametrifluoromethyl 2-methylidenehexanoate
PubChem CID87213429
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Nametrifluoromethyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OC(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-4-5-6(2)7(12)13-8(9,10)11/h2-5H2,1H3
InChIKeyYMGABQBHYQJWCB-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.80
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 trifluoromethyl 2-methylidenehexanoate?
The IUPAC name of trifluoromethyl 2-methylidenehexanoate (CID 87213429) is trifluoromethyl 2-methylidenehexanoate.
What is the SMILES notation for trifluoromethyl 2-methylidenehexanoate?
The canonical SMILES for trifluoromethyl 2-methylidenehexanoate is C=C(CCCC)C(=O)OC(F)(F)F.
What is the InChIKey of trifluoromethyl 2-methylidenehexanoate?
The InChIKey is YMGABQBHYQJWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-3-4-5-6(2)7(12)13-8(9,10)11/h2-5H2,1H3.
What are the key properties of trifluoromethyl 2-methylidenehexanoate?
trifluoromethyl 2-methylidenehexanoate has a molecular weight of 196.17 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 2-methylidenehexanoate is sourced from PubChem (CID 87213429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).