[(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate

C15H16F2O2 — CID 101483916

IUPAC[(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C1=CC1(F)F)c1ccccc1
InChIInChI=1S/C15H16F2O2/c1-14(2,3)13(18)19-12(11-9-15(11,16)17)10-7-5-4-6-8-10/h4-9,12H,1-3H3
InChIKeyXKNHITGXWZWOQG-UHFFFAOYSA-N
MW266.29 g/mol
LogP3.89
Rot. Bonds3

About [(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate

[(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate (PubChem CID 101483916) has the molecular formula C15H16F2O2 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate
PubChem CID101483916
Molecular FormulaC15H16F2O2
Molecular Weight266.29 g/mol
Exact Mass266.11
IUPAC Name[(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C1=CC1(F)F)c1ccccc1
InChIInChI=1S/C15H16F2O2/c1-14(2,3)13(18)19-12(11-9-15(11,16)17)10-7-5-4-6-8-10/h4-9,12H,1-3H3
InChIKeyXKNHITGXWZWOQG-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 53.89
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

[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate
CID 86649875
[[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate
CID 71618871
benzhydryl 2,2,2-triphenylacetate
CID 126186590
benzhydryl 2-[(2-amino-2-oxoethylidene)amino]oxy-2-methylpropanoate
CID 152757921
benzhydryl 2-[(E)-(2-amino-2-oxoethylidene)amino]oxy-2-methylpropanoate
CID 139626103
benzhydryl 2-hydroxy-2,2-bis(4-methoxyphenyl)acetate
CID 3480592
benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate
CID 102453901
1-phenylsulfanylethyl 2,2-dimethylpropanoate
CID 14338626
benzhydryl acetate;hydrazine
CID 122610283
[iodo(phenyl)methyl] 2,2,2-trifluoroacetate
CID 69442009
azane;2-benzhydryloxyacetic acid;propane
CID 173385608
[(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate
CID 167189022

Frequently Asked Questions

What is the IUPAC name of [(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate (CID 101483916) is [(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(C1=CC1(F)F)c1ccccc1.
What is the InChIKey of [(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate?
The InChIKey is XKNHITGXWZWOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O2/c1-14(2,3)13(18)19-12(11-9-15(11,16)17)10-7-5-4-6-8-10/h4-9,12H,1-3H3.
What are the key properties of [(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate?
[(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate has a molecular weight of 266.29 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101483916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).