tert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate

C14H14ClFN2O2 — CID 57481567

IUPACtert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1nc(Cl)nc2cccc(F)c12
InChIInChI=1S/C14H14ClFN2O2/c1-14(2,3)20-11(19)7-10-12-8(16)5-4-6-9(12)17-13(15)18-10/h4-6H,7H2,1-3H3
InChIKeyHAUOSRFRSNUCTL-UHFFFAOYSA-N
MW296.73 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate

tert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate (PubChem CID 57481567) has the molecular formula C14H14ClFN2O2 and a molecular weight of 296.73 g/mol. Its IUPAC name is tert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate
PubChem CID57481567
Molecular FormulaC14H14ClFN2O2
Molecular Weight296.73 g/mol
Exact Mass296.07
IUPAC Nametert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1nc(Cl)nc2cccc(F)c12
InChIInChI=1S/C14H14ClFN2O2/c1-14(2,3)20-11(19)7-10-12-8(16)5-4-6-9(12)17-13(15)18-10/h4-6H,7H2,1-3H3
InChIKeyHAUOSRFRSNUCTL-UHFFFAOYSA-N
XLogP3.31
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate?
The IUPAC name of tert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate (CID 57481567) is tert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate is CC(C)(C)OC(=O)Cc1nc(Cl)nc2cccc(F)c12.
What is the InChIKey of tert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate?
The InChIKey is HAUOSRFRSNUCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2/c1-14(2,3)20-11(19)7-10-12-8(16)5-4-6-9(12)17-13(15)18-10/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate?
tert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate has a molecular weight of 296.73 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloro-5-fluoroquinazolin-4-yl)acetate is sourced from PubChem (CID 57481567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).