1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride

C13H19Cl2FN2O — CID 22765874

IUPAC1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride
SMILESCCC(C)(C)NCC(=O)c1cc(F)c(N)c(Cl)c1.Cl
InChIInChI=1S/C13H18ClFN2O.ClH/c1-4-13(2,3)17-7-11(18)8-5-9(14)12(16)10(15)6-8;/h5-6,17H,4,7,16H2,1-3H3;1H
InChIKeyVILNSWOMIOLZPH-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.44
Rot. Bonds5

About 1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride

1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride (PubChem CID 22765874) has the molecular formula C13H19Cl2FN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride
PubChem CID22765874
Molecular FormulaC13H19Cl2FN2O
Molecular Weight309.21 g/mol
Exact Mass308.09
IUPAC Name1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride
SMILESCCC(C)(C)NCC(=O)c1cc(F)c(N)c(Cl)c1.Cl
InChIInChI=1S/C13H18ClFN2O.ClH/c1-4-13(2,3)17-7-11(18)8-5-9(14)12(16)10(15)6-8;/h5-6,17H,4,7,16H2,1-3H3;1H
InChIKeyVILNSWOMIOLZPH-UHFFFAOYSA-N
XLogP3.44
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride?
The IUPAC name of 1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride (CID 22765874) is 1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride?
The canonical SMILES for 1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride is CCC(C)(C)NCC(=O)c1cc(F)c(N)c(Cl)c1.Cl.
What is the InChIKey of 1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride?
The InChIKey is VILNSWOMIOLZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O.ClH/c1-4-13(2,3)17-7-11(18)8-5-9(14)12(16)10(15)6-8;/h5-6,17H,4,7,16H2,1-3H3;1H.
What are the key properties of 1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride?
1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride has a molecular weight of 309.21 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride is sourced from PubChem (CID 22765874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).