1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone

C16H20ClF3N2O — CID 13355608

IUPAC1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone
SMILESNc1c(Cl)cc(C(=O)CNC2CCCCCC2)cc1C(F)(F)F
InChIInChI=1S/C16H20ClF3N2O/c17-13-8-10(7-12(15(13)21)16(18,19)20)14(23)9-22-11-5-3-1-2-4-6-11/h7-8,11,22H,1-6,9,21H2
InChIKeyUKNANICDEUWEKX-UHFFFAOYSA-N
MW348.80 g/mol
LogP4.44
Rot. Bonds4

About 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone (PubChem CID 13355608) has the molecular formula C16H20ClF3N2O and a molecular weight of 348.80 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone
PubChem CID13355608
Molecular FormulaC16H20ClF3N2O
Molecular Weight348.80 g/mol
Exact Mass348.12
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone
SMILESNc1c(Cl)cc(C(=O)CNC2CCCCCC2)cc1C(F)(F)F
InChIInChI=1S/C16H20ClF3N2O/c17-13-8-10(7-12(15(13)21)16(18,19)20)14(23)9-22-11-5-3-1-2-4-6-11/h7-8,11,22H,1-6,9,21H2
InChIKeyUKNANICDEUWEKX-UHFFFAOYSA-N
XLogP4.44
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.80
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone 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-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone?
The IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone (CID 13355608) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone.
What is the SMILES notation for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone?
The canonical SMILES for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone is Nc1c(Cl)cc(C(=O)CNC2CCCCCC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone?
The InChIKey is UKNANICDEUWEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N2O/c17-13-8-10(7-12(15(13)21)16(18,19)20)14(23)9-22-11-5-3-1-2-4-6-11/h7-8,11,22H,1-6,9,21H2.
What are the key properties of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone?
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone has a molecular weight of 348.80 g/mol, XLogP of 4.44, 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-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone is sourced from PubChem (CID 13355608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).