1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride

C14H17BrClF3N2O — CID 22765828

IUPAC1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride
SMILESCl.Nc1c(Br)cc(C(=O)CNC2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H16BrF3N2O.ClH/c15-11-6-8(5-10(13(11)19)14(16,17)18)12(21)7-20-9-3-1-2-4-9;/h5-6,9,20H,1-4,7,19H2;1H
InChIKeyNLOKKOWXJNAEFL-UHFFFAOYSA-N
MW401.65 g/mol
LogP4.19
Rot. Bonds4

About 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride

1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride (PubChem CID 22765828) has the molecular formula C14H17BrClF3N2O and a molecular weight of 401.65 g/mol. Its IUPAC name is 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride
PubChem CID22765828
Molecular FormulaC14H17BrClF3N2O
Molecular Weight401.65 g/mol
Exact Mass400.02
IUPAC Name1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride
SMILESCl.Nc1c(Br)cc(C(=O)CNC2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H16BrF3N2O.ClH/c15-11-6-8(5-10(13(11)19)14(16,17)18)12(21)7-20-9-3-1-2-4-9;/h5-6,9,20H,1-4,7,19H2;1H
InChIKeyNLOKKOWXJNAEFL-UHFFFAOYSA-N
XLogP4.19
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.65
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride (CID 22765828) is 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride is Cl.Nc1c(Br)cc(C(=O)CNC2CCCC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride?
The InChIKey is NLOKKOWXJNAEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O.ClH/c15-11-6-8(5-10(13(11)19)14(16,17)18)12(21)7-20-9-3-1-2-4-9;/h5-6,9,20H,1-4,7,19H2;1H.
What are the key properties of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride?
1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride has a molecular weight of 401.65 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride is sourced from PubChem (CID 22765828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).