4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide

C10H11ClFNO2 — CID 89472573

IUPAC4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide
SMILESCON(C)C(=O)C1=CCC(Cl)=CC=C1F
InChIInChI=1S/C10H11ClFNO2/c1-13(15-2)10(14)8-5-3-7(11)4-6-9(8)12/h4-6H,3H2,1-2H3
InChIKeyJLUSODZAXBOJNO-UHFFFAOYSA-N
MW231.65 g/mol
LogP2.31
Rot. Bonds2

About 4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide

4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 89472573) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is 4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide
PubChem CID89472573
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide
SMILESCON(C)C(=O)C1=CCC(Cl)=CC=C1F
InChIInChI=1S/C10H11ClFNO2/c1-13(15-2)10(14)8-5-3-7(11)4-6-9(8)12/h4-6H,3H2,1-2H3
InChIKeyJLUSODZAXBOJNO-UHFFFAOYSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of 4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide (CID 89472573) is 4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for 4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for 4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide is CON(C)C(=O)C1=CCC(Cl)=CC=C1F.
What is the InChIKey of 4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is JLUSODZAXBOJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c1-13(15-2)10(14)8-5-3-7(11)4-6-9(8)12/h4-6H,3H2,1-2H3.
What are the key properties of 4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide?
4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 231.65 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-fluoro-N-methoxy-N-methylcyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 89472573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).