1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one

C13H16ClF3N2O2 — CID 140544047

IUPAC1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one
SMILESCC(C)N(O)C(C)C(=O)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H16ClF3N2O2/c1-6(2)19(21)7(3)12(20)8-4-9(13(15,16)17)11(18)10(14)5-8/h4-7,21H,18H2,1-3H3
InChIKeyZEBQPDVDLXWGPG-UHFFFAOYSA-N
MW324.73 g/mol
LogP3.61
Rot. Bonds4

About 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one (PubChem CID 140544047) has the molecular formula C13H16ClF3N2O2 and a molecular weight of 324.73 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one
PubChem CID140544047
Molecular FormulaC13H16ClF3N2O2
Molecular Weight324.73 g/mol
Exact Mass324.09
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one
SMILESCC(C)N(O)C(C)C(=O)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H16ClF3N2O2/c1-6(2)19(21)7(3)12(20)8-4-9(13(15,16)17)11(18)10(14)5-8/h4-7,21H,18H2,1-3H3
InChIKeyZEBQPDVDLXWGPG-UHFFFAOYSA-N
XLogP3.61
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one?
The IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one (CID 140544047) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one.
What is the SMILES notation for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one?
The canonical SMILES for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one is CC(C)N(O)C(C)C(=O)c1cc(Cl)c(N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one?
The InChIKey is ZEBQPDVDLXWGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O2/c1-6(2)19(21)7(3)12(20)8-4-9(13(15,16)17)11(18)10(14)5-8/h4-7,21H,18H2,1-3H3.
What are the key properties of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one?
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one has a molecular weight of 324.73 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one is sourced from PubChem (CID 140544047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).