3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline

C15H14ClFN2O — CID 126622658

IUPAC3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline
SMILESCO/N=C(\C)c1ccc(Cl)c(-c2cccc(N)c2F)c1
InChIInChI=1S/C15H14ClFN2O/c1-9(19-20-2)10-6-7-13(16)12(8-10)11-4-3-5-14(18)15(11)17/h3-8H,18H2,1-2H3/b19-9+
InChIKeyJXSPQGFLVCOZIW-DJKKODMXSA-N
MW292.74 g/mol
LogP4.10
Rot. Bonds3

About 3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline

3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline (PubChem CID 126622658) has the molecular formula C15H14ClFN2O and a molecular weight of 292.74 g/mol. Its IUPAC name is 3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline.

Molecular Properties

Compound Name3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline
PubChem CID126622658
Molecular FormulaC15H14ClFN2O
Molecular Weight292.74 g/mol
Exact Mass292.08
IUPAC Name3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline
SMILESCO/N=C(\C)c1ccc(Cl)c(-c2cccc(N)c2F)c1
InChIInChI=1S/C15H14ClFN2O/c1-9(19-20-2)10-6-7-13(16)12(8-10)11-4-3-5-14(18)15(11)17/h3-8H,18H2,1-2H3/b19-9+
InChIKeyJXSPQGFLVCOZIW-DJKKODMXSA-N
XLogP4.10
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline?
The IUPAC name of 3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline (CID 126622658) is 3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline.
What is the SMILES notation for 3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline?
The canonical SMILES for 3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline is CO/N=C(\C)c1ccc(Cl)c(-c2cccc(N)c2F)c1.
What is the InChIKey of 3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline?
The InChIKey is JXSPQGFLVCOZIW-DJKKODMXSA-N. The full InChI is InChI=1S/C15H14ClFN2O/c1-9(19-20-2)10-6-7-13(16)12(8-10)11-4-3-5-14(18)15(11)17/h3-8H,18H2,1-2H3/b19-9+.
What are the key properties of 3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline?
3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline has a molecular weight of 292.74 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline is sourced from PubChem (CID 126622658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).