2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride

C8H7Cl3FNO — CID 122235372

IUPAC2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride
SMILESCl.NCC(=O)c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C8H6Cl2FNO.ClH/c9-5-1-4(7(13)3-12)2-6(10)8(5)11;/h1-2H,3,12H2;1H
InChIKeyHDMOSMKZFGBRAI-UHFFFAOYSA-N
MW258.51 g/mol
LogP2.70
Rot. Bonds2

About 2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride

2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride (PubChem CID 122235372) has the molecular formula C8H7Cl3FNO and a molecular weight of 258.51 g/mol. Its IUPAC name is 2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride
PubChem CID122235372
Molecular FormulaC8H7Cl3FNO
Molecular Weight258.51 g/mol
Exact Mass256.96
IUPAC Name2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride
SMILESCl.NCC(=O)c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C8H6Cl2FNO.ClH/c9-5-1-4(7(13)3-12)2-6(10)8(5)11;/h1-2H,3,12H2;1H
InChIKeyHDMOSMKZFGBRAI-UHFFFAOYSA-N
XLogP2.70
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(3-bromo-5-chloro-4-fluorophenyl)ethanone
CID 117420397
3-amino-1-(3-chloro-4-fluoro-5-hydroxyphenyl)propan-1-one
CID 84785700
3-amino-1-(3-chloro-5-ethyl-4-fluorophenyl)propan-1-one
CID 117331420
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
2-amino-1-(3-chloro-4-methoxy-5-methylphenyl)ethanone
CID 83835408
2-(3,5-dichloro-4-fluorophenyl)-2-oxoacetic acid
CID 117345896
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211
4-(2-aminoacetyl)-2,6-difluorobenzoic acid
CID 117306137
2-amino-1-(3-chloro-5-methylsulfanylphenyl)ethanone
CID 84681474
2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate
CID 14692895
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone
CID 117115593

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride (CID 122235372) is 2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride is Cl.NCC(=O)c1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride?
The InChIKey is HDMOSMKZFGBRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2FNO.ClH/c9-5-1-4(7(13)3-12)2-6(10)8(5)11;/h1-2H,3,12H2;1H.
What are the key properties of 2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride?
2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride has a molecular weight of 258.51 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 122235372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).