N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide

C14H11ClF3NO2 — CID 91694489

IUPACN-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1(c2ccccc2Cl)CCC=CC1=O)C(F)(F)F
InChIInChI=1S/C14H11ClF3NO2/c15-10-6-2-1-5-9(10)13(8-4-3-7-11(13)20)19-12(21)14(16,17)18/h1-3,5-7H,4,8H2,(H,19,21)
InChIKeyQVSOLHRQRAVEDO-UHFFFAOYSA-N
MW317.69 g/mol
LogP3.13
Rot. Bonds2

About N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide

N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide (PubChem CID 91694489) has the molecular formula C14H11ClF3NO2 and a molecular weight of 317.69 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide
PubChem CID91694489
Molecular FormulaC14H11ClF3NO2
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC NameN-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1(c2ccccc2Cl)CCC=CC1=O)C(F)(F)F
InChIInChI=1S/C14H11ClF3NO2/c15-10-6-2-1-5-9(10)13(8-4-3-7-11(13)20)19-12(21)14(16,17)18/h1-3,5-7H,4,8H2,(H,19,21)
InChIKeyQVSOLHRQRAVEDO-UHFFFAOYSA-N
XLogP3.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide (CID 91694489) is N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide is O=C(NC1(c2ccccc2Cl)CCC=CC1=O)C(F)(F)F.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide?
The InChIKey is QVSOLHRQRAVEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO2/c15-10-6-2-1-5-9(10)13(8-4-3-7-11(13)20)19-12(21)14(16,17)18/h1-3,5-7H,4,8H2,(H,19,21).
What are the key properties of N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide?
N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide has a molecular weight of 317.69 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91694489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).