ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide

C24H25F4NO3 — CID 159904167

IUPACethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide
SMILESCCOC(=O)C1CC(F)(c2cccc(F)c2)C1.NC(=O)C1CC(F)(c2cccc(F)c2)C1
InChIInChI=1S/C13H14F2O2.C11H11F2NO/c1-2-17-12(16)9-7-13(15,8-9)10-4-3-5-11(14)6-10;12-9-3-1-2-8(4-9)11(13)5-7(6-11)10(14)15/h3-6,9H,2,7-8H2,1H3;1-4,7H,5-6H2,(H2,14,15)
InChIKeyNWIRFSJHGOIHOO-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.85
Rot. Bonds5

About ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide

ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide (PubChem CID 159904167) has the molecular formula C24H25F4NO3 and a molecular weight of 451.46 g/mol. Its IUPAC name is ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Nameethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide
PubChem CID159904167
Molecular FormulaC24H25F4NO3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Nameethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide
SMILESCCOC(=O)C1CC(F)(c2cccc(F)c2)C1.NC(=O)C1CC(F)(c2cccc(F)c2)C1
InChIInChI=1S/C13H14F2O2.C11H11F2NO/c1-2-17-12(16)9-7-13(15,8-9)10-4-3-5-11(14)6-10;12-9-3-1-2-8(4-9)11(13)5-7(6-11)10(14)15/h3-6,9H,2,7-8H2,1H3;1-4,7H,5-6H2,(H2,14,15)
InChIKeyNWIRFSJHGOIHOO-UHFFFAOYSA-N
XLogP4.85
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide (CID 159904167) is ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide is CCOC(=O)C1CC(F)(c2cccc(F)c2)C1.NC(=O)C1CC(F)(c2cccc(F)c2)C1.
What is the InChIKey of ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide?
The InChIKey is NWIRFSJHGOIHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2.C11H11F2NO/c1-2-17-12(16)9-7-13(15,8-9)10-4-3-5-11(14)6-10;12-9-3-1-2-8(4-9)11(13)5-7(6-11)10(14)15/h3-6,9H,2,7-8H2,1H3;1-4,7H,5-6H2,(H2,14,15).
What are the key properties of ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide?
ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide has a molecular weight of 451.46 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 159904167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).