1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone

C16H14ClF2NO2 — CID 155443762

IUPAC1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone
SMILESCC(=O)c1c(C)ccc(Oc2c(F)c(F)cc(N)c2Cl)c1C
InChIInChI=1S/C16H14ClF2NO2/c1-7-4-5-12(8(2)13(7)9(3)21)22-16-14(17)11(20)6-10(18)15(16)19/h4-6H,20H2,1-3H3
InChIKeyDJQMBEFLESHHGJ-UHFFFAOYSA-N
MW325.74 g/mol
LogP4.81
Rot. Bonds3

About 1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone

1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone (PubChem CID 155443762) has the molecular formula C16H14ClF2NO2 and a molecular weight of 325.74 g/mol. Its IUPAC name is 1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone
PubChem CID155443762
Molecular FormulaC16H14ClF2NO2
Molecular Weight325.74 g/mol
Exact Mass325.07
IUPAC Name1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone
SMILESCC(=O)c1c(C)ccc(Oc2c(F)c(F)cc(N)c2Cl)c1C
InChIInChI=1S/C16H14ClF2NO2/c1-7-4-5-12(8(2)13(7)9(3)21)22-16-14(17)11(20)6-10(18)15(16)19/h4-6H,20H2,1-3H3
InChIKeyDJQMBEFLESHHGJ-UHFFFAOYSA-N
XLogP4.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.74
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone
CID 155443778
1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane
CID 155747880
1-[3-(3-amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone
CID 155747831
2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane
CID 155747876
1-(6-amino-2-chloro-3-methoxyphenyl)ethanone
CID 171022433
1-(2-fluoro-3,6-dimethylphenyl)ethanone
CID 84765074
1-[2-chloro-3-(difluoromethoxy)-6-methylphenyl]ethanone
CID 171006385
1-(2-chloro-6-fluoro-3-methylphenyl)ethanone
CID 2773655
1-(3-amino-2-chloro-6-fluorophenyl)ethanone
CID 83410231
1-(6-fluoro-3-methoxy-2-methylphenyl)ethanone
CID 84658392
ethane;1-(2,3,6-trimethylphenyl)ethanone
CID 155747845
2-(2-chloro-4-methylphenoxy)-3,4-difluoroaniline
CID 62670079

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone?
The IUPAC name of 1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone (CID 155443762) is 1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone?
The canonical SMILES for 1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone is CC(=O)c1c(C)ccc(Oc2c(F)c(F)cc(N)c2Cl)c1C.
What is the InChIKey of 1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone?
The InChIKey is DJQMBEFLESHHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2NO2/c1-7-4-5-12(8(2)13(7)9(3)21)22-16-14(17)11(20)6-10(18)15(16)19/h4-6H,20H2,1-3H3.
What are the key properties of 1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone?
1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone has a molecular weight of 325.74 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone is sourced from PubChem (CID 155443762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).