2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid

C9H13F3O2 — CID 11820422

IUPAC2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid
SMILESC=C(C(CCCC)C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-3-4-5-7(8(13)14)6(2)9(10,11)12/h7H,2-5H2,1H3,(H,13,14)
InChIKeyAJYNRLCKROJGHE-UHFFFAOYSA-N
MW210.19 g/mol
LogP3.00
Rot. Bonds5

About 2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid

2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid (PubChem CID 11820422) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid
PubChem CID11820422
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid
SMILESC=C(C(CCCC)C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-3-4-5-7(8(13)14)6(2)9(10,11)12/h7H,2-5H2,1H3,(H,13,14)
InChIKeyAJYNRLCKROJGHE-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid?
The IUPAC name of 2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid (CID 11820422) is 2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid.
What is the SMILES notation for 2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid?
The canonical SMILES for 2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid is C=C(C(CCCC)C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid?
The InChIKey is AJYNRLCKROJGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-3-4-5-7(8(13)14)6(2)9(10,11)12/h7H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid?
2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid has a molecular weight of 210.19 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoroprop-1-en-2-yl)hexanoic acid is sourced from PubChem (CID 11820422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).