[(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate

C15H13F2NO2 — CID 97055870

IUPAC[(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1ccc(F)cc1F)c1ccccn1
InChIInChI=1S/C15H13F2NO2/c1-10(14-4-2-3-7-18-14)20-15(19)8-11-5-6-12(16)9-13(11)17/h2-7,9-10H,8H2,1H3/t10-/m0/s1
InChIKeyYHTKHKYTRWYUCT-JTQLQIEISA-N
MW277.27 g/mol
LogP3.21
Rot. Bonds4

About [(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate

[(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate (PubChem CID 97055870) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is [(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate.

Molecular Properties

Compound Name[(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate
PubChem CID97055870
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name[(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1ccc(F)cc1F)c1ccccn1
InChIInChI=1S/C15H13F2NO2/c1-10(14-4-2-3-7-18-14)20-15(19)8-11-5-6-12(16)9-13(11)17/h2-7,9-10H,8H2,1H3/t10-/m0/s1
InChIKeyYHTKHKYTRWYUCT-JTQLQIEISA-N
XLogP3.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate?
The IUPAC name of [(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate (CID 97055870) is [(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate.
What is the SMILES notation for [(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate?
The canonical SMILES for [(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate is C[C@H](OC(=O)Cc1ccc(F)cc1F)c1ccccn1.
What is the InChIKey of [(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate?
The InChIKey is YHTKHKYTRWYUCT-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13F2NO2/c1-10(14-4-2-3-7-18-14)20-15(19)8-11-5-6-12(16)9-13(11)17/h2-7,9-10H,8H2,1H3/t10-/m0/s1.
What are the key properties of [(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate?
[(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate has a molecular weight of 277.27 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate is sourced from PubChem (CID 97055870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).