4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde

C15H13Cl2FN2O — CID 134426623

IUPAC4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESC/N=C(/C1=C(N)CCC(C=O)=C1Cl)c1cc(F)ccc1Cl
InChIInChI=1S/C15H13Cl2FN2O/c1-20-15(10-6-9(18)3-4-11(10)16)13-12(19)5-2-8(7-21)14(13)17/h3-4,6-7H,2,5,19H2,1H3/b20-15+
InChIKeyBQDFNOGCYACGDH-HMMYKYKNSA-N
MW327.19 g/mol
LogP3.60
Rot. Bonds3

About 4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde

4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 134426623) has the molecular formula C15H13Cl2FN2O and a molecular weight of 327.19 g/mol. Its IUPAC name is 4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID134426623
Molecular FormulaC15H13Cl2FN2O
Molecular Weight327.19 g/mol
Exact Mass326.04
IUPAC Name4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESC/N=C(/C1=C(N)CCC(C=O)=C1Cl)c1cc(F)ccc1Cl
InChIInChI=1S/C15H13Cl2FN2O/c1-20-15(10-6-9(18)3-4-11(10)16)13-12(19)5-2-8(7-21)14(13)17/h3-4,6-7H,2,5,19H2,1H3/b20-15+
InChIKeyBQDFNOGCYACGDH-HMMYKYKNSA-N
XLogP3.60
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde (CID 134426623) is 4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde is C/N=C(/C1=C(N)CCC(C=O)=C1Cl)c1cc(F)ccc1Cl.
What is the InChIKey of 4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is BQDFNOGCYACGDH-HMMYKYKNSA-N. The full InChI is InChI=1S/C15H13Cl2FN2O/c1-20-15(10-6-9(18)3-4-11(10)16)13-12(19)5-2-8(7-21)14(13)17/h3-4,6-7H,2,5,19H2,1H3/b20-15+.
What are the key properties of 4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde?
4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 327.19 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 134426623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).