ethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate

C16H15F2NO2 — CID 162398158

IUPACethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cc(-c2ccccn2)ccc1C
InChIInChI=1S/C16H15F2NO2/c1-3-21-15(20)16(17,18)13-10-12(8-7-11(13)2)14-6-4-5-9-19-14/h4-10H,3H2,1-2H3
InChIKeyDOLHKMGUCLFMBG-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.71
Rot. Bonds4

About ethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate

ethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate (PubChem CID 162398158) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate
PubChem CID162398158
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Nameethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cc(-c2ccccn2)ccc1C
InChIInChI=1S/C16H15F2NO2/c1-3-21-15(20)16(17,18)13-10-12(8-7-11(13)2)14-6-4-5-9-19-14/h4-10H,3H2,1-2H3
InChIKeyDOLHKMGUCLFMBG-UHFFFAOYSA-N
XLogP3.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-trifluoromethyl-phenyl)-pyridin-2-yl]-vinyl}-decahydro-naphtho[2,3-c]furan-1-one
CID 9804049
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 9886874
(3R,3aS,4S,4aR,8aS,9aR)-4-{(E)-2-[5-(3-Fluoro-phenyl)-pyridin-2-yl]-vinyl}-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 11697104
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(3R,3aS,4S,5R,6S,7aR)-5-ethyl-4-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 59110450
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
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2-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid
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Ethyl difluoro(pyridin-2-yl)acetate
CID 10631894
(3R,3aS,4S,4aR,8aS,9aR)-4-{(E)-2-[5-(2-Fluoro-phenyl)-pyridin-2-yl]-vinyl}-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 9844209
(3R,3aS,4S,4aR,8aS,9aR,E)-3-methyl-4-(2-(5-phenylpyridin-2-yl)vinyl)-decahydronaphtho[2,3-c]furan-1(3H)-one
CID 9865055
(3aR,4R,9aS,E)-6,8-difluoro-4-(2-(5-(3-(trifluoromethyl)phenyl)pyridin-2-yl)vinyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 9869359

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate (CID 162398158) is ethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate is CCOC(=O)C(F)(F)c1cc(-c2ccccn2)ccc1C.
What is the InChIKey of ethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate?
The InChIKey is DOLHKMGUCLFMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-3-21-15(20)16(17,18)13-10-12(8-7-11(13)2)14-6-4-5-9-19-14/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate?
ethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate has a molecular weight of 291.30 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate is sourced from PubChem (CID 162398158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).