ethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate

C22H19F2NO2 — CID 162398367

IUPACethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(-c2ccc(Cc3ccccc3)cn2)cc1
InChIInChI=1S/C22H19F2NO2/c1-2-27-21(26)22(23,24)19-11-9-18(10-12-19)20-13-8-17(15-25-20)14-16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3
InChIKeyOHVAKCQTIXWSHQ-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.99
Rot. Bonds6

About ethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate

ethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate (PubChem CID 162398367) has the molecular formula C22H19F2NO2 and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate
PubChem CID162398367
Molecular FormulaC22H19F2NO2
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Nameethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(-c2ccc(Cc3ccccc3)cn2)cc1
InChIInChI=1S/C22H19F2NO2/c1-2-27-21(26)22(23,24)19-11-9-18(10-12-19)20-13-8-17(15-25-20)14-16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3
InChIKeyOHVAKCQTIXWSHQ-UHFFFAOYSA-N
XLogP4.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 3673
(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
(+/-)-threo-N-(3-Methylpyridine)methylphenidate
CID 52943482
(+/-)-threo-N-(2-Methylpyridine)methylphenidate
CID 52943483
(+/-)-threo-N-(4-Methylpyridine)methylphenidate
CID 52950138
(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
2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
CID 12882191
methyl (E)-7-phenyl-7-(3-pyridyl)-6-heptenoate
CID 13417302
Ethyl (E)-7-phenyl-7-(3-pyridyl)-6-heptenoate
CID 13417304
2-[4-(5-((E)-1-Propenyl)-3-pyridyl)phenyl]propanoic acid
CID 15434168
sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46216678

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate (CID 162398367) is ethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(-c2ccc(Cc3ccccc3)cn2)cc1.
What is the InChIKey of ethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate?
The InChIKey is OHVAKCQTIXWSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO2/c1-2-27-21(26)22(23,24)19-11-9-18(10-12-19)20-13-8-17(15-25-20)14-16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3.
What are the key properties of ethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate?
ethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate has a molecular weight of 367.40 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 162398367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).