tert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate

C17H17F2NO2 — CID 58447777

IUPACtert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(-c2ccnc(F)c2)c(F)c1
InChIInChI=1S/C17H17F2NO2/c1-17(2,3)22-16(21)9-11-4-5-13(14(18)8-11)12-6-7-20-15(19)10-12/h4-8,10H,9H2,1-3H3
InChIKeyGKCVCIGWQNKTAR-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.91
Rot. Bonds3

About tert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate

tert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate (PubChem CID 58447777) has the molecular formula C17H17F2NO2 and a molecular weight of 305.32 g/mol. Its IUPAC name is tert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate
PubChem CID58447777
Molecular FormulaC17H17F2NO2
Molecular Weight305.32 g/mol
Exact Mass305.12
IUPAC Nametert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(-c2ccnc(F)c2)c(F)c1
InChIInChI=1S/C17H17F2NO2/c1-17(2,3)22-16(21)9-11-4-5-13(14(18)8-11)12-6-7-20-15(19)10-12/h4-8,10H,9H2,1-3H3
InChIKeyGKCVCIGWQNKTAR-UHFFFAOYSA-N
XLogP3.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate?
The IUPAC name of tert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate (CID 58447777) is tert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(-c2ccnc(F)c2)c(F)c1.
What is the InChIKey of tert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate?
The InChIKey is GKCVCIGWQNKTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO2/c1-17(2,3)22-16(21)9-11-4-5-13(14(18)8-11)12-6-7-20-15(19)10-12/h4-8,10H,9H2,1-3H3.
What are the key properties of tert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate?
tert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate has a molecular weight of 305.32 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]acetate is sourced from PubChem (CID 58447777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).