tert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate

C16H15FO3S — CID 172650935

IUPACtert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)cc1-c1ccc(C=O)s1
InChIInChI=1S/C16H15FO3S/c1-16(2,3)20-15(19)12-6-4-10(17)8-13(12)14-7-5-11(9-18)21-14/h4-9H,1-3H3
InChIKeyQPZAFTZOVUCGRZ-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.32
Rot. Bonds3

About tert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate

tert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate (PubChem CID 172650935) has the molecular formula C16H15FO3S and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate
PubChem CID172650935
Molecular FormulaC16H15FO3S
Molecular Weight306.36 g/mol
Exact Mass306.07
IUPAC Nametert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)cc1-c1ccc(C=O)s1
InChIInChI=1S/C16H15FO3S/c1-16(2,3)20-15(19)12-6-4-10(17)8-13(12)14-7-5-11(9-18)21-14/h4-9H,1-3H3
InChIKeyQPZAFTZOVUCGRZ-UHFFFAOYSA-N
XLogP4.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-(5-fluoro-2-methylphenyl)thiophene-2-carbaldehyde
CID 43153940
tert-butyl 5-formylthiophene-2-carboxylate
CID 21473735
tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate
CID 171617949
[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 167728053
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474
tert-butyl 2-fluoro-4-formylbenzoate
CID 86607392
tert-butyl 5-fluoro-2-sulfanylbenzoate
CID 129078912
5-[2,4,5-tris(5-formylthiophen-2-yl)phenyl]thiophene-2-carbaldehyde
CID 170901047
tert-butyl 2-ethenoxy-5-fluorobenzoate
CID 171935000
5-(3-fluorophenyl)thiophene-2-carbaldehyde
CID 3578053
tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate
CID 116687077
5-(2,5-difluoro-4-methylphenyl)thiophene-2-carbaldehyde
CID 103586904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate?
The IUPAC name of tert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate (CID 172650935) is tert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate.
What is the SMILES notation for tert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate?
The canonical SMILES for tert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate is CC(C)(C)OC(=O)c1ccc(F)cc1-c1ccc(C=O)s1.
What is the InChIKey of tert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate?
The InChIKey is QPZAFTZOVUCGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO3S/c1-16(2,3)20-15(19)12-6-4-10(17)8-13(12)14-7-5-11(9-18)21-14/h4-9H,1-3H3.
What are the key properties of tert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate?
tert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate has a molecular weight of 306.36 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate is sourced from PubChem (CID 172650935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).