1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide

C11H13ClFNO — CID 129056487

IUPAC1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide
SMILESNC(=O)C1(C2=C(Cl)CCC(F)=C2)CCC1
InChIInChI=1S/C11H13ClFNO/c12-9-3-2-7(13)6-8(9)11(10(14)15)4-1-5-11/h6H,1-5H2,(H2,14,15)
InChIKeyKUDKJJGTLDVGJY-UHFFFAOYSA-N
MW229.68 g/mol
LogP2.78
Rot. Bonds2

About 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide

1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide (PubChem CID 129056487) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide
PubChem CID129056487
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC Name1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide
SMILESNC(=O)C1(C2=C(Cl)CCC(F)=C2)CCC1
InChIInChI=1S/C11H13ClFNO/c12-9-3-2-7(13)6-8(9)11(10(14)15)4-1-5-11/h6H,1-5H2,(H2,14,15)
InChIKeyKUDKJJGTLDVGJY-UHFFFAOYSA-N
XLogP2.78
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide?
The IUPAC name of 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide (CID 129056487) is 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide is NC(=O)C1(C2=C(Cl)CCC(F)=C2)CCC1.
What is the InChIKey of 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide?
The InChIKey is KUDKJJGTLDVGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO/c12-9-3-2-7(13)6-8(9)11(10(14)15)4-1-5-11/h6H,1-5H2,(H2,14,15).
What are the key properties of 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide?
1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide has a molecular weight of 229.68 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 129056487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).