1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone

C15H14ClFN2O2 — CID 155747816

IUPAC1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone
SMILESCC(=O)c1c(N)ccc(Oc2c(F)ccc(N)c2Cl)c1C
InChIInChI=1S/C15H14ClFN2O2/c1-7-12(6-5-10(18)13(7)8(2)20)21-15-9(17)3-4-11(19)14(15)16/h3-6H,18-19H2,1-2H3
InChIKeyAXMJOTXDUKPAIP-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.95
Rot. Bonds3

About 1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone

1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone (PubChem CID 155747816) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone
PubChem CID155747816
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone
SMILESCC(=O)c1c(N)ccc(Oc2c(F)ccc(N)c2Cl)c1C
InChIInChI=1S/C15H14ClFN2O2/c1-7-12(6-5-10(18)13(7)8(2)20)21-15-9(17)3-4-11(19)14(15)16/h3-6H,18-19H2,1-2H3
InChIKeyAXMJOTXDUKPAIP-UHFFFAOYSA-N
XLogP3.95
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone?
The IUPAC name of 1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone (CID 155747816) is 1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone?
The canonical SMILES for 1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone is CC(=O)c1c(N)ccc(Oc2c(F)ccc(N)c2Cl)c1C.
What is the InChIKey of 1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone?
The InChIKey is AXMJOTXDUKPAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-7-12(6-5-10(18)13(7)8(2)20)21-15-9(17)3-4-11(19)14(15)16/h3-6H,18-19H2,1-2H3.
What are the key properties of 1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone?
1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone has a molecular weight of 308.74 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone is sourced from PubChem (CID 155747816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).