1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone

C16H14ClFN2O2 — CID 155747831

IUPAC1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone
SMILESC=Nc1ccc(Oc2cc(F)cc(N)c2Cl)c(C)c1C(C)=O
InChIInChI=1S/C16H14ClFN2O2/c1-8-13(5-4-12(20-3)15(8)9(2)21)22-14-7-10(18)6-11(19)16(14)17/h4-7H,3,19H2,1-2H3
InChIKeyJTSRKHRZQUDIME-UHFFFAOYSA-N
MW320.75 g/mol
LogP4.70
Rot. Bonds4

About 1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone

1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone (PubChem CID 155747831) has the molecular formula C16H14ClFN2O2 and a molecular weight of 320.75 g/mol. Its IUPAC name is 1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone
PubChem CID155747831
Molecular FormulaC16H14ClFN2O2
Molecular Weight320.75 g/mol
Exact Mass320.07
IUPAC Name1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone
SMILESC=Nc1ccc(Oc2cc(F)cc(N)c2Cl)c(C)c1C(C)=O
InChIInChI=1S/C16H14ClFN2O2/c1-8-13(5-4-12(20-3)15(8)9(2)21)22-14-7-10(18)6-11(19)16(14)17/h4-7H,3,19H2,1-2H3
InChIKeyJTSRKHRZQUDIME-UHFFFAOYSA-N
XLogP4.70
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone?
The IUPAC name of 1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone (CID 155747831) is 1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone.
What is the SMILES notation for 1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone?
The canonical SMILES for 1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone is C=Nc1ccc(Oc2cc(F)cc(N)c2Cl)c(C)c1C(C)=O.
What is the InChIKey of 1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone?
The InChIKey is JTSRKHRZQUDIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O2/c1-8-13(5-4-12(20-3)15(8)9(2)21)22-14-7-10(18)6-11(19)16(14)17/h4-7H,3,19H2,1-2H3.
What are the key properties of 1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone?
1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone has a molecular weight of 320.75 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone is sourced from PubChem (CID 155747831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).