ethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate

C14H18F2O2 — CID 134969111

IUPACethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1ccc(C(F)F)cc1
InChIInChI=1S/C14H18F2O2/c1-4-18-13(17)14(2,3)9-10-5-7-11(8-6-10)12(15)16/h5-8,12H,4,9H2,1-3H3
InChIKeyUVLJUMZHPOXTNR-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.76
Rot. Bonds5

About ethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate

ethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate (PubChem CID 134969111) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is ethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate
PubChem CID134969111
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Nameethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1ccc(C(F)F)cc1
InChIInChI=1S/C14H18F2O2/c1-4-18-13(17)14(2,3)9-10-5-7-11(8-6-10)12(15)16/h5-8,12H,4,9H2,1-3H3
InChIKeyUVLJUMZHPOXTNR-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Phenethyl valerate
CID 81964
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Ethyl 4-phenylbutanoate
CID 61452
3-Phenylpropyl isovalerate
CID 62578
3-Phenyl propyl hexanoate
CID 221417

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate (CID 134969111) is ethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1ccc(C(F)F)cc1.
What is the InChIKey of ethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate?
The InChIKey is UVLJUMZHPOXTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-4-18-13(17)14(2,3)9-10-5-7-11(8-6-10)12(15)16/h5-8,12H,4,9H2,1-3H3.
What are the key properties of ethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate?
ethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate has a molecular weight of 256.29 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(difluoromethyl)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 134969111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).