3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate

C24H25Cl2F2NO3 — CID 158695029

IUPAC3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(F)(c2ccc(Cl)cc2)C1.NC(=O)C1CC(F)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H14ClFO2.C11H11ClFNO/c1-2-17-12(16)9-7-13(15,8-9)10-3-5-11(14)6-4-10;12-9-3-1-8(2-4-9)11(13)5-7(6-11)10(14)15/h3-6,9H,2,7-8H2,1H3;1-4,7H,5-6H2,(H2,14,15)
InChIKeyIGVDNLMDHCAWRO-UHFFFAOYSA-N
MW484.37 g/mol
LogP5.88
Rot. Bonds5

About 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate

3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate (PubChem CID 158695029) has the molecular formula C24H25Cl2F2NO3 and a molecular weight of 484.37 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate
PubChem CID158695029
Molecular FormulaC24H25Cl2F2NO3
Molecular Weight484.37 g/mol
Exact Mass483.12
IUPAC Name3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(F)(c2ccc(Cl)cc2)C1.NC(=O)C1CC(F)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H14ClFO2.C11H11ClFNO/c1-2-17-12(16)9-7-13(15,8-9)10-3-5-11(14)6-4-10;12-9-3-1-8(2-4-9)11(13)5-7(6-11)10(14)15/h3-6,9H,2,7-8H2,1H3;1-4,7H,5-6H2,(H2,14,15)
InChIKeyIGVDNLMDHCAWRO-UHFFFAOYSA-N
XLogP5.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Chlorophenyl)-2-(3-fluorophenyl)-4-methoxybutanamide
CID 91419163
(3R,4R)-5-(4-chlorophenyl)-3-ethoxy-4-(4-fluorophenyl)pentanamide
CID 124093996
(3R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-3-methoxypentanamide
CID 124094001
(3R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-3-ethoxypentanamide
CID 124094003
Ethyl 2-carbamoyl-4-(4-chlorophenyl)heptanoate
CID 23047759
Ethyl 2-carbamoyl-5-(4-chlorophenyl)heptanoate
CID 141555635
Methyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate
CID 158333339
3-(4-Chlorophenyl)-3-hydroxycyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
CID 159152478
Ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 159904167
Methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate
CID 160949778
3-(4-Chlorophenyl)cyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 161622918

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate?
The IUPAC name of 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate (CID 158695029) is 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate.
What is the SMILES notation for 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate?
The canonical SMILES for 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate is CCOC(=O)C1CC(F)(c2ccc(Cl)cc2)C1.NC(=O)C1CC(F)(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate?
The InChIKey is IGVDNLMDHCAWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2.C11H11ClFNO/c1-2-17-12(16)9-7-13(15,8-9)10-3-5-11(14)6-4-10;12-9-3-1-8(2-4-9)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 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate?
3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate has a molecular weight of 484.37 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate is sourced from PubChem (CID 158695029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).