1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate

C16H14F2O3 — CID 91717261

IUPAC1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)c2c(F)cccc2F)c1
InChIInChI=1S/C16H14F2O3/c1-10(15-13(17)7-4-8-14(15)18)21-16(19)11-5-3-6-12(9-11)20-2/h3-10H,1-2H3
InChIKeyMAADJJDLWBXDPF-UHFFFAOYSA-N
MW292.28 g/mol
LogP3.89
Rot. Bonds4

About 1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate

1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate (PubChem CID 91717261) has the molecular formula C16H14F2O3 and a molecular weight of 292.28 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate
PubChem CID91717261
Molecular FormulaC16H14F2O3
Molecular Weight292.28 g/mol
Exact Mass292.09
IUPAC Name1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)c2c(F)cccc2F)c1
InChIInChI=1S/C16H14F2O3/c1-10(15-13(17)7-4-8-14(15)18)21-16(19)11-5-3-6-12(9-11)20-2/h3-10H,1-2H3
InChIKeyMAADJJDLWBXDPF-UHFFFAOYSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Phenoxybenzoic acid
CID 19539
3-Phenoxybenzaldehyde
CID 38284
Phenyl benzoate
CID 7169
3-Methoxybenzoic Acid
CID 11461
4-Fluoro-3-phenoxybenzoic acid
CID 157032
1,2-Ethanedione, 1,2-bis(3-methoxyphenyl)-
CID 123493
3-Methoxyacetophenone
CID 11460
3-Tolyl phenylacetate
CID 67146
Ethanone, 1-(3-phenoxyphenyl)-
CID 36249
3-Ethoxybenzoic acid
CID 12126
3-Propoxybenzoic acid
CID 586799
1-[4-[(4-Fluorophenyl)methoxy]phenyl]ethanone
CID 2737276

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate?
The IUPAC name of 1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate (CID 91717261) is 1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate.
What is the SMILES notation for 1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate?
The canonical SMILES for 1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate is COc1cccc(C(=O)OC(C)c2c(F)cccc2F)c1.
What is the InChIKey of 1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate?
The InChIKey is MAADJJDLWBXDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O3/c1-10(15-13(17)7-4-8-14(15)18)21-16(19)11-5-3-6-12(9-11)20-2/h3-10H,1-2H3.
What are the key properties of 1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate?
1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate has a molecular weight of 292.28 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)ethyl 3-methoxybenzoate is sourced from PubChem (CID 91717261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).