1,1,1-trifluorobut-3-en-2-yl benzoate

C11H9F3O2 — CID 53349581

IUPAC1,1,1-trifluorobut-3-en-2-yl benzoate
SMILESC=CC(OC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F3O2/c1-2-9(11(12,13)14)16-10(15)8-6-4-3-5-7-8/h2-7,9H,1H2
InChIKeyZXWBAFFZGKWXOT-UHFFFAOYSA-N
MW230.19 g/mol
LogP2.96
Rot. Bonds3

About 1,1,1-trifluorobut-3-en-2-yl benzoate

1,1,1-trifluorobut-3-en-2-yl benzoate (PubChem CID 53349581) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is 1,1,1-trifluorobut-3-en-2-yl benzoate.

Molecular Properties

Compound Name1,1,1-trifluorobut-3-en-2-yl benzoate
PubChem CID53349581
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name1,1,1-trifluorobut-3-en-2-yl benzoate
SMILESC=CC(OC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F3O2/c1-2-9(11(12,13)14)16-10(15)8-6-4-3-5-7-8/h2-7,9H,1H2
InChIKeyZXWBAFFZGKWXOT-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Benzoate
CID 2345
Diethyl Phthalate
CID 6781
Butylphthalide
CID 61361
Methyl Benzoate
CID 7150
Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Diallyl phthalate
CID 8560
Di-(2-ethylhexyl) terephthalate
CID 22932
Propyl Benzoate
CID 16846
Phenethyl Benzoate
CID 7194
3-Hexenyl benzoate, (3Z)-
CID 5367706

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorobut-3-en-2-yl benzoate?
The IUPAC name of 1,1,1-trifluorobut-3-en-2-yl benzoate (CID 53349581) is 1,1,1-trifluorobut-3-en-2-yl benzoate.
What is the SMILES notation for 1,1,1-trifluorobut-3-en-2-yl benzoate?
The canonical SMILES for 1,1,1-trifluorobut-3-en-2-yl benzoate is C=CC(OC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorobut-3-en-2-yl benzoate?
The InChIKey is ZXWBAFFZGKWXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-2-9(11(12,13)14)16-10(15)8-6-4-3-5-7-8/h2-7,9H,1H2.
What are the key properties of 1,1,1-trifluorobut-3-en-2-yl benzoate?
1,1,1-trifluorobut-3-en-2-yl benzoate has a molecular weight of 230.19 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorobut-3-en-2-yl benzoate is sourced from PubChem (CID 53349581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).