[(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate

C15H17FO2 — CID 53381416

IUPAC[(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate
SMILESCC(=O)OC(C1=C(C)C1(C)C)c1ccc(F)cc1
InChIInChI=1S/C15H17FO2/c1-9-13(15(9,3)4)14(18-10(2)17)11-5-7-12(16)8-6-11/h5-8,14H,1-4H3
InChIKeyNUFRFLDUGVDKDK-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.79
Rot. Bonds3

About [(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate

[(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate (PubChem CID 53381416) has the molecular formula C15H17FO2 and a molecular weight of 248.30 g/mol. Its IUPAC name is [(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate.

Molecular Properties

Compound Name[(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate
PubChem CID53381416
Molecular FormulaC15H17FO2
Molecular Weight248.30 g/mol
Exact Mass248.12
IUPAC Name[(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate
SMILESCC(=O)OC(C1=C(C)C1(C)C)c1ccc(F)cc1
InChIInChI=1S/C15H17FO2/c1-9-13(15(9,3)4)14(18-10(2)17)11-5-7-12(16)8-6-11/h5-8,14H,1-4H3
InChIKeyNUFRFLDUGVDKDK-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.79
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

1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
[(1R)-1-(4-fluorophenyl)prop-2-ynyl] acetate
CID 101256864
lithium;[(4-fluorophenyl)-pyridin-2-ylmethyl] acetate;hydroxide
CID 174704336
O-[bis(4-fluorophenyl)methyl] ethanethioate
CID 175992582
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
[(4-fluorophenyl)-(4-methoxyphenyl)methyl] 2-methylprop-2-enoate
CID 89393354
[(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate
CID 914632
[(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate
CID 151785580
[2-(4-fluorophenyl)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl] acetate
CID 101430933
N-[2-[bis(4-fluorophenyl)methoxy]ethyl]acetamide
CID 21411013
[(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate
CID 135077099

Frequently Asked Questions

What is the IUPAC name of [(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate?
The IUPAC name of [(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate (CID 53381416) is [(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate.
What is the SMILES notation for [(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate?
The canonical SMILES for [(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate is CC(=O)OC(C1=C(C)C1(C)C)c1ccc(F)cc1.
What is the InChIKey of [(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate?
The InChIKey is NUFRFLDUGVDKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO2/c1-9-13(15(9,3)4)14(18-10(2)17)11-5-7-12(16)8-6-11/h5-8,14H,1-4H3.
What are the key properties of [(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate?
[(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate has a molecular weight of 248.30 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate is sourced from PubChem (CID 53381416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).