(3-fluoro-2-phenylbut-3-en-2-yl) acetate

C12H13FO2 — CID 10910741

IUPAC(3-fluoro-2-phenylbut-3-en-2-yl) acetate
SMILESC=C(F)C(C)(OC(C)=O)c1ccccc1
InChIInChI=1S/C12H13FO2/c1-9(13)12(3,15-10(2)14)11-7-5-4-6-8-11/h4-8H,1H2,2-3H3
InChIKeyLDJGXOWOVDRPBZ-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.95
Rot. Bonds3

About (3-fluoro-2-phenylbut-3-en-2-yl) acetate

(3-fluoro-2-phenylbut-3-en-2-yl) acetate (PubChem CID 10910741) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is (3-fluoro-2-phenylbut-3-en-2-yl) acetate.

Molecular Properties

Compound Name(3-fluoro-2-phenylbut-3-en-2-yl) acetate
PubChem CID10910741
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name(3-fluoro-2-phenylbut-3-en-2-yl) acetate
SMILESC=C(F)C(C)(OC(C)=O)c1ccccc1
InChIInChI=1S/C12H13FO2/c1-9(13)12(3,15-10(2)14)11-7-5-4-6-8-11/h4-8H,1H2,2-3H3
InChIKeyLDJGXOWOVDRPBZ-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
tert-butyl acetate;trifluoromethylbenzene
CID 135377327
[(1S)-1-cyano-1-phenylethyl] acetate
CID 13433573
2-phenylpent-4-en-2-yl acetate
CID 15164764
(3-oxo-2-phenylbutan-2-yl) benzoate
CID 102265108
[acetyloxy(diphenyl)methyl]-oxosulfanium
CID 174491893
3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid
CID 91042955
[(2S,3S)-3-methyl-4-oxo-2-phenylpentan-2-yl] acetate
CID 134546197
(2R)-3-methyl-2-phenylbut-3-en-2-ol
CID 102163421
benzoic acid;tert-butyl acetate
CID 143820890
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-phenylbut-3-en-2-yl) acetate?
The IUPAC name of (3-fluoro-2-phenylbut-3-en-2-yl) acetate (CID 10910741) is (3-fluoro-2-phenylbut-3-en-2-yl) acetate.
What is the SMILES notation for (3-fluoro-2-phenylbut-3-en-2-yl) acetate?
The canonical SMILES for (3-fluoro-2-phenylbut-3-en-2-yl) acetate is C=C(F)C(C)(OC(C)=O)c1ccccc1.
What is the InChIKey of (3-fluoro-2-phenylbut-3-en-2-yl) acetate?
The InChIKey is LDJGXOWOVDRPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2/c1-9(13)12(3,15-10(2)14)11-7-5-4-6-8-11/h4-8H,1H2,2-3H3.
What are the key properties of (3-fluoro-2-phenylbut-3-en-2-yl) acetate?
(3-fluoro-2-phenylbut-3-en-2-yl) acetate has a molecular weight of 208.23 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-phenylbut-3-en-2-yl) acetate is sourced from PubChem (CID 10910741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).