3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide

C7H5ClF3NO — CID 19418261

IUPAC3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide
SMILESNC(=O)C1=CC(F)(Cl)C(F)=CC1F
InChIInChI=1S/C7H5ClF3NO/c8-7(11)2-3(6(12)13)4(9)1-5(7)10/h1-2,4H,(H2,12,13)
InChIKeyRAACNRXJZZZIEU-UHFFFAOYSA-N
MW211.57 g/mol
LogP1.51
Rot. Bonds1

About 3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide

3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide (PubChem CID 19418261) has the molecular formula C7H5ClF3NO and a molecular weight of 211.57 g/mol. Its IUPAC name is 3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide.

Molecular Properties

Compound Name3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide
PubChem CID19418261
Molecular FormulaC7H5ClF3NO
Molecular Weight211.57 g/mol
Exact Mass211.00
IUPAC Name3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide
SMILESNC(=O)C1=CC(F)(Cl)C(F)=CC1F
InChIInChI=1S/C7H5ClF3NO/c8-7(11)2-3(6(12)13)4(9)1-5(7)10/h1-2,4H,(H2,12,13)
InChIKeyRAACNRXJZZZIEU-UHFFFAOYSA-N
XLogP1.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.57
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide?
The IUPAC name of 3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide (CID 19418261) is 3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide.
What is the SMILES notation for 3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide?
The canonical SMILES for 3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide is NC(=O)C1=CC(F)(Cl)C(F)=CC1F.
What is the InChIKey of 3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide?
The InChIKey is RAACNRXJZZZIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NO/c8-7(11)2-3(6(12)13)4(9)1-5(7)10/h1-2,4H,(H2,12,13).
What are the key properties of 3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide?
3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide has a molecular weight of 211.57 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide is sourced from PubChem (CID 19418261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).