N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,3,4,5,6-pentafluorobenzamide

C19H11ClF5NO2 — CID 91742053

IUPACN-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(NC1(c2ccccc2Cl)CCC=CC1=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H11ClF5NO2/c20-10-6-2-1-5-9(10)19(8-4-3-7-11(19)27)26-18(28)12-13(21)15(23)17(25)16(24)14(12)22/h1-3,5-7H,4,8H2,(H,26,28)
InChIKeyYZMSQPQZFUWKIT-UHFFFAOYSA-N
MW415.75 g/mol
LogP4.58
Rot. Bonds3

About N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,3,4,5,6-pentafluorobenzamide

N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 91742053) has the molecular formula C19H11ClF5NO2 and a molecular weight of 415.75 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID91742053
Molecular FormulaC19H11ClF5NO2
Molecular Weight415.75 g/mol
Exact Mass415.04
IUPAC NameN-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(NC1(c2ccccc2Cl)CCC=CC1=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H11ClF5NO2/c20-10-6-2-1-5-9(10)19(8-4-3-7-11(19)27)26-18(28)12-13(21)15(23)17(25)16(24)14(12)22/h1-3,5-7H,4,8H2,(H,26,28)
InChIKeyYZMSQPQZFUWKIT-UHFFFAOYSA-N
XLogP4.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.75
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,3,4,5,6-pentafluorobenzamide (CID 91742053) is N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,3,4,5,6-pentafluorobenzamide is O=C(NC1(c2ccccc2Cl)CCC=CC1=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is YZMSQPQZFUWKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF5NO2/c20-10-6-2-1-5-9(10)19(8-4-3-7-11(19)27)26-18(28)12-13(21)15(23)17(25)16(24)14(12)22/h1-3,5-7H,4,8H2,(H,26,28).
What are the key properties of N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,3,4,5,6-pentafluorobenzamide?
N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 415.75 g/mol, XLogP of 4.58, 3 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]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 91742053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).