1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone

C9H9ClFNO2 — CID 171018548

IUPAC1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone
SMILESCOc1c(N)cc(F)cc1C(=O)CCl
InChIInChI=1S/C9H9ClFNO2/c1-14-9-6(8(13)4-10)2-5(11)3-7(9)12/h2-3H,4,12H2,1H3
InChIKeyXAVYBWDZIGBELK-UHFFFAOYSA-N
MW217.63 g/mol
LogP1.84
Rot. Bonds3

About 1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone

1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone (PubChem CID 171018548) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is 1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone
PubChem CID171018548
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC Name1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone
SMILESCOc1c(N)cc(F)cc1C(=O)CCl
InChIInChI=1S/C9H9ClFNO2/c1-14-9-6(8(13)4-10)2-5(11)3-7(9)12/h2-3H,4,12H2,1H3
InChIKeyXAVYBWDZIGBELK-UHFFFAOYSA-N
XLogP1.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(5-fluoro-3-hydroxy-2-methoxyphenyl)ethanone
CID 171020272
2-chloro-1-(3-chloro-5-fluoro-2-methoxyphenyl)ethanone
CID 171007194
3-amino-1-(3-chloro-5-fluoro-2-methoxyphenyl)propan-1-one
CID 84794927
3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile
CID 171022329
1-(2-amino-6-fluoro-4-methoxyphenyl)-2-chloroethanone
CID 171018157
ethyl 3-amino-2-chloro-5-fluorobenzoate
CID 131282121
1-(4-amino-5-fluoro-2-methylphenyl)-2-chloroethanone
CID 171018097
2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone
CID 171022554
1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-2-(methylamino)ethanone
CID 117369600
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923
5-amino-2-fluoro-3,4-dimethoxybenzoic acid
CID 84680796
3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025598

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone?
The IUPAC name of 1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone (CID 171018548) is 1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone.
What is the SMILES notation for 1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone?
The canonical SMILES for 1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone is COc1c(N)cc(F)cc1C(=O)CCl.
What is the InChIKey of 1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone?
The InChIKey is XAVYBWDZIGBELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c1-14-9-6(8(13)4-10)2-5(11)3-7(9)12/h2-3H,4,12H2,1H3.
What are the key properties of 1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone?
1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone has a molecular weight of 217.63 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone is sourced from PubChem (CID 171018548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).